Molecule SMILES: [O-]C(=O)C1(CC[NH2+]1)C#C
Rotational constants A, B, C (GHz): 2.00306, 1.74773, 1.18348
Dipole moment mu (Debye): 5.1186
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1072.2643
Zero-point vibrational energy (Hartree): 0.123779
Internal energy at 0 K (Hartree): -437.861808
Internal energy at 298.15 K (Hartree): -437.853309
Enthalpy at 298.15 K (Hartree): -437.852365
Free energy at 298.15 K (Hartree): -437.895354
Heat capacity at 298.15 K (cal/mol K): 31.368
Atomization energy at 0 K (kcal/mol): -1610.3424612141
Atomization energy at 298.15 K (kcal/mol): -1619.2298711811
Atomization enthalpy at 298.15 K (kcal/mol): -1628.119791184
Atomization free energy at 298.15 K (kcal/mol): -1501.6302920181