Molecule SMILES: COC12CC1NC2=O
Rotational constants A, B, C (GHz): 3.20268, 2.05862, 1.46523
Dipole moment mu (Debye): 3.2592
Isotropic polarizability alpha (Bohr^3): 62.01
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 860.8392
Zero-point vibrational energy (Hartree): 0.118279
Internal energy at 0 K (Hartree): -399.771561
Internal energy at 298.15 K (Hartree): -399.764094
Enthalpy at 298.15 K (Hartree): -399.763149
Free energy at 298.15 K (Hartree): -399.803485
Heat capacity at 298.15 K (cal/mol K): 27.332
Atomization energy at 0 K (kcal/mol): -1457.5597074391
Atomization energy at 298.15 K (kcal/mol): -1466.2055264411
Atomization enthalpy at 298.15 K (kcal/mol): -1474.502450439
Atomization free energy at 298.15 K (kcal/mol): -1356.9568370501