Molecule SMILES: O=CNCC1NC1C=O
Rotational constants A, B, C (GHz): 4.10949, 0.70028, 0.64691
Dipole moment mu (Debye): 4.0803
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1669.5472
Zero-point vibrational energy (Hartree): 0.135201
Internal energy at 0 K (Hartree): -455.146055
Internal energy at 298.15 K (Hartree): -455.136763
Enthalpy at 298.15 K (Hartree): -455.135819
Free energy at 298.15 K (Hartree): -455.18224
Heat capacity at 298.15 K (cal/mol K): 32.034
Atomization energy at 0 K (kcal/mol): -1639.763220679
Atomization energy at 298.15 K (kcal/mol): -1649.040941244
Atomization enthalpy at 298.15 K (kcal/mol): -1658.523857252
Atomization free energy at 298.15 K (kcal/mol): -1525.713459929