Molecule SMILES: COC12CC1N(C2)C=O
Rotational constants A, B, C (GHz): 4.56739, 0.9558, 0.87774
Dipole moment mu (Debye): 3.9899
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1334.7092
Zero-point vibrational energy (Hartree): 0.146316
Internal energy at 0 K (Hartree): -439.052133
Internal energy at 298.15 K (Hartree): -439.043313
Enthalpy at 298.15 K (Hartree): -439.042369
Free energy at 298.15 K (Hartree): -439.086265
Heat capacity at 298.15 K (cal/mol K): 31.851
Atomization energy at 0 K (kcal/mol): -1729.4304917251
Atomization energy at 298.15 K (kcal/mol): -1739.8935767911
Atomization enthalpy at 298.15 K (kcal/mol): -1749.969488804
Atomization free energy at 298.15 K (kcal/mol): -1607.7150810311