Molecule SMILES: [O-]N=C(CC#C)C1C[NH2+]1
Rotational constants A, B, C (GHz): 1.7857, 1.33771, 0.8837
Dipole moment mu (Debye): 4.0661
Isotropic polarizability alpha (Bohr^3): 80.28
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): -0.0979
HOMO-LUMO gap (Hartree): 0.1183
Electronic spatial extent r2 (Bohr^2): 1330.047
Zero-point vibrational energy (Hartree): 0.132039
Internal energy at 0 K (Hartree): -417.888638
Internal energy at 298.15 K (Hartree): -417.878361
Enthalpy at 298.15 K (Hartree): -417.877416
Free energy at 298.15 K (Hartree): -417.9253
Heat capacity at 298.15 K (cal/mol K): 35.672
Atomization energy at 0 K (kcal/mol): -1614.9075891891
Atomization energy at 298.15 K (kcal/mol): -1623.5678408981
Atomization enthalpy at 298.15 K (kcal/mol): -1633.050129397
Atomization free energy at 298.15 K (kcal/mol): -1501.413173904