Molecule SMILES: O=CCC12CC1OC2=O
Rotational constants A, B, C (GHz): 3.16474, 1.15734, 0.94277
Dipole moment mu (Debye): 3.3345
Isotropic polarizability alpha (Bohr^3): 65.6
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1194.5432
Zero-point vibrational energy (Hartree): 0.110679
Internal energy at 0 K (Hartree): -457.763306
Internal energy at 298.15 K (Hartree): -457.755157
Enthalpy at 298.15 K (Hartree): -457.754212
Free energy at 298.15 K (Hartree): -457.797399
Heat capacity at 298.15 K (cal/mol K): 28.936
Atomization energy at 0 K (kcal/mol): -1560.8025081911
Atomization energy at 298.15 K (kcal/mol): -1569.0209935641
Atomization enthalpy at 298.15 K (kcal/mol): -1577.317290053
Atomization free energy at 298.15 K (kcal/mol): -1459.171150551