Molecule SMILES: [O-]C(=O)CC1CN1C=[NH2+]
Rotational constants A, B, C (GHz): 3.02589, 1.11625, 0.87405
Dipole moment mu (Debye): 7.9759
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1288.5742
Zero-point vibrational energy (Hartree): 0.13517
Internal energy at 0 K (Hartree): -455.123833
Internal energy at 298.15 K (Hartree): -455.115218
Enthalpy at 298.15 K (Hartree): -455.114274
Free energy at 298.15 K (Hartree): -455.157381
Heat capacity at 298.15 K (cal/mol K): 31.886
Atomization energy at 0 K (kcal/mol): -1625.8187156811
Atomization energy at 298.15 K (kcal/mol): -1635.5212598391
Atomization enthalpy at 298.15 K (kcal/mol): -1645.004175847
Atomization free energy at 298.15 K (kcal/mol): -1510.1142136981