Molecule SMILES: [O-]N=C(C1C[NH2+]1)C1CO1
Rotational constants A, B, C (GHz): 2.11449, 1.15427, 0.82685
Dipole moment mu (Debye): 2.5514
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): -0.0976
HOMO-LUMO gap (Hartree): 0.1203
Electronic spatial extent r2 (Bohr^2): 1390.2225
Zero-point vibrational energy (Hartree): 0.133843
Internal energy at 0 K (Hartree): -455.040158
Internal energy at 298.15 K (Hartree): -455.03074
Enthalpy at 298.15 K (Hartree): -455.029796
Free energy at 298.15 K (Hartree): -455.075437
Heat capacity at 298.15 K (cal/mol K): 33.01
Atomization energy at 0 K (kcal/mol): -1573.3119001061
Atomization energy at 298.15 K (kcal/mol): -1582.5105545371
Atomization enthalpy at 298.15 K (kcal/mol): -1591.993470545
Atomization free energy at 298.15 K (kcal/mol): -1458.693616202