Molecule SMILES: [O-]N=C(C=O)C1C[NH2+]C1
Rotational constants A, B, C (GHz): 2.16269, 1.33705, 0.94666
Dipole moment mu (Debye): 14.0608
Isotropic polarizability alpha (Bohr^3): 81.62
HOMO energy (Hartree): -0.1474
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.122
Electronic spatial extent r2 (Bohr^2): 1235.9713
Zero-point vibrational energy (Hartree): 0.134829
Internal energy at 0 K (Hartree): -455.009993
Internal energy at 298.15 K (Hartree): -455.001552
Enthalpy at 298.15 K (Hartree): -455.000608
Free energy at 298.15 K (Hartree): -455.043768
Heat capacity at 298.15 K (cal/mol K): 30.723
Atomization energy at 0 K (kcal/mol): -1554.3830911211
Atomization energy at 298.15 K (kcal/mol): -1564.194821845
Atomization enthalpy at 298.15 K (kcal/mol): -1573.677737853
Atomization free energy at 298.15 K (kcal/mol): -1438.821033681