Molecule SMILES: OC12CC1(CC2=O)C=O
Rotational constants A, B, C (GHz): 2.94301, 1.38391, 1.15681
Dipole moment mu (Debye): 2.5028
Isotropic polarizability alpha (Bohr^3): 70.49
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0577
HOMO-LUMO gap (Hartree): 0.1943
Electronic spatial extent r2 (Bohr^2): 1052.3344
Zero-point vibrational energy (Hartree): 0.110195
Internal energy at 0 K (Hartree): -457.758159
Internal energy at 298.15 K (Hartree): -457.749826
Enthalpy at 298.15 K (Hartree): -457.748882
Free energy at 298.15 K (Hartree): -457.791275
Heat capacity at 298.15 K (cal/mol K): 30.587
Atomization energy at 0 K (kcal/mol): -1557.5727193681
Atomization energy at 298.15 K (kcal/mol): -1565.675743085
Atomization enthalpy at 298.15 K (kcal/mol): -1573.972667083
Atomization free energy at 298.15 K (kcal/mol): -1455.328285435