Molecule SMILES: N=COC12CC1NC2=O
Rotational constants A, B, C (GHz): 3.15221, 1.24919, 0.99317
Dipole moment mu (Debye): 3.9784
Isotropic polarizability alpha (Bohr^3): 68.81
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1160.6488
Zero-point vibrational energy (Hartree): 0.11203
Internal energy at 0 K (Hartree): -453.919451
Internal energy at 298.15 K (Hartree): -453.911359
Enthalpy at 298.15 K (Hartree): -453.910414
Free energy at 298.15 K (Hartree): -453.953334
Heat capacity at 298.15 K (cal/mol K): 29.215
Atomization energy at 0 K (kcal/mol): -1497.909791157
Atomization energy at 298.15 K (kcal/mol): -1506.163417034
Atomization enthalpy at 298.15 K (kcal/mol): -1514.459713523
Atomization free energy at 298.15 K (kcal/mol): -1395.786466461