Molecule SMILES: CC1(CO)OC1CC=O
Rotational constants A, B, C (GHz): 4.46583, 0.73146, 0.68977
Dipole moment mu (Debye): 1.7344
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1625.6592
Zero-point vibrational energy (Hartree): 0.155515
Internal energy at 0 K (Hartree): -460.150048
Internal energy at 298.15 K (Hartree): -460.139854
Enthalpy at 298.15 K (Hartree): -460.13891
Free energy at 298.15 K (Hartree): -460.186406
Heat capacity at 298.15 K (cal/mol K): 35.705
Atomization energy at 0 K (kcal/mol): -1802.8013540411
Atomization energy at 298.15 K (kcal/mol): -1813.2907944851
Atomization enthalpy at 298.15 K (kcal/mol): -1823.9597025031
Atomization free energy at 298.15 K (kcal/mol): -1675.849380742