Molecule SMILES: [O-]C(=O)C#CC1C[NH2+]C1
Rotational constants A, B, C (GHz): 4.52924, 0.67766, 0.6473
Dipole moment mu (Debye): 6.0153
Isotropic polarizability alpha (Bohr^3): 76.8
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1704.3791
Zero-point vibrational energy (Hartree): 0.124602
Internal energy at 0 K (Hartree): -437.856228
Internal energy at 298.15 K (Hartree): -437.847426
Enthalpy at 298.15 K (Hartree): -437.846482
Free energy at 298.15 K (Hartree): -437.892123
Heat capacity at 298.15 K (cal/mol K): 30.663
Atomization energy at 0 K (kcal/mol): -1606.8409609941
Atomization energy at 298.15 K (kcal/mol): -1615.538235734
Atomization enthalpy at 298.15 K (kcal/mol): -1624.428155737
Atomization free energy at 298.15 K (kcal/mol): -1499.602810439