Molecule SMILES: OC12CC1(O)C(C2)C=O
Rotational constants A, B, C (GHz): 2.83706, 1.32969, 1.1199
Dipole moment mu (Debye): 0.6188
Isotropic polarizability alpha (Bohr^3): 68.87
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.1992
Electronic spatial extent r2 (Bohr^2): 1107.4776
Zero-point vibrational energy (Hartree): 0.13295
Internal energy at 0 K (Hartree): -458.92719
Internal energy at 298.15 K (Hartree): -458.918145
Enthalpy at 298.15 K (Hartree): -458.917201
Free energy at 298.15 K (Hartree): -458.961073
Heat capacity at 298.15 K (cal/mol K): 33.233
Atomization energy at 0 K (kcal/mol): -1663.2985732331
Atomization energy at 298.15 K (kcal/mol): -1672.73191603
Atomization enthalpy at 298.15 K (kcal/mol): -1682.214832038
Atomization free energy at 298.15 K (kcal/mol): -1548.164476931