Molecule SMILES: CC1C(O)C1C1(O)CC1
Rotational constants A, B, C (GHz): 2.39975, 1.41382, 1.1464
Dipole moment mu (Debye): 2.5625
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 1173.4056
Zero-point vibrational energy (Hartree): 0.181394
Internal energy at 0 K (Hartree): -424.188443
Internal energy at 298.15 K (Hartree): -424.179173
Enthalpy at 298.15 K (Hartree): -424.178229
Free energy at 298.15 K (Hartree): -424.222222
Heat capacity at 298.15 K (cal/mol K): 36.426
Atomization energy at 0 K (kcal/mol): -1963.2277949451
Atomization energy at 298.15 K (kcal/mol): -1976.074786702
Atomization enthalpy at 298.15 K (kcal/mol): -1987.92968673
Atomization free energy at 298.15 K (kcal/mol): -1821.542537835