Molecule SMILES: [O-]C(=O)C#CC1CC[NH2+]1
Rotational constants A, B, C (GHz): 5.18941, 0.63569, 0.59444
Dipole moment mu (Debye): 5.5635
Isotropic polarizability alpha (Bohr^3): 77.34
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1811.1896
Zero-point vibrational energy (Hartree): 0.124339
Internal energy at 0 K (Hartree): -437.857734
Internal energy at 298.15 K (Hartree): -437.848897
Enthalpy at 298.15 K (Hartree): -437.847952
Free energy at 298.15 K (Hartree): -437.893434
Heat capacity at 298.15 K (cal/mol K): 30.87
Atomization energy at 0 K (kcal/mol): -1607.7859895481
Atomization energy at 298.15 K (kcal/mol): -1616.4613014731
Atomization enthalpy at 298.15 K (kcal/mol): -1625.350593967
Atomization free energy at 298.15 K (kcal/mol): -1500.425474738