Molecule SMILES: O=CNC1CCNC1=O
Rotational constants A, B, C (GHz): 2.98306, 1.22483, 0.90353
Dipole moment mu (Debye): 3.3074
Isotropic polarizability alpha (Bohr^3): 70
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1235.206
Zero-point vibrational energy (Hartree): 0.13807
Internal energy at 0 K (Hartree): -455.219418
Internal energy at 298.15 K (Hartree): -455.211079
Enthalpy at 298.15 K (Hartree): -455.210135
Free energy at 298.15 K (Hartree): -455.253085
Heat capacity at 298.15 K (cal/mol K): 30.321
Atomization energy at 0 K (kcal/mol): -1685.7991634461
Atomization energy at 298.15 K (kcal/mol): -1695.674900088
Atomization enthalpy at 298.15 K (kcal/mol): -1705.157816096
Atomization free energy at 298.15 K (kcal/mol): -1570.169335034