Molecule SMILES: COC12C(C)C1NC2=O
Rotational constants A, B, C (GHz): 2.06299, 1.61864, 1.27247
Dipole moment mu (Debye): 3.4126
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1096.4291
Zero-point vibrational energy (Hartree): 0.146217
Internal energy at 0 K (Hartree): -439.062973
Internal energy at 298.15 K (Hartree): -439.053928
Enthalpy at 298.15 K (Hartree): -439.052984
Free energy at 298.15 K (Hartree): -439.096834
Heat capacity at 298.15 K (cal/mol K): 33.004
Atomization energy at 0 K (kcal/mol): -1736.2326892851
Atomization energy at 298.15 K (kcal/mol): -1746.554584826
Atomization enthalpy at 298.15 K (kcal/mol): -1756.630496839
Atomization free energy at 298.15 K (kcal/mol): -1614.347223652