Molecule SMILES: OC12CC1(O)C(=O)C=C2
Rotational constants A, B, C (GHz): 2.62148, 1.77001, 1.28333
Dipole moment mu (Debye): 1.6635
Isotropic polarizability alpha (Bohr^3): 67.07
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0678
HOMO-LUMO gap (Hartree): 0.1786
Electronic spatial extent r2 (Bohr^2): 963.3702
Zero-point vibrational energy (Hartree): 0.111055
Internal energy at 0 K (Hartree): -457.764054
Internal energy at 298.15 K (Hartree): -457.755912
Enthalpy at 298.15 K (Hartree): -457.754968
Free energy at 298.15 K (Hartree): -457.796496
Heat capacity at 298.15 K (cal/mol K): 30.871
Atomization energy at 0 K (kcal/mol): -1561.2718849231
Atomization energy at 298.15 K (kcal/mol): -1569.4947628591
Atomization enthalpy at 298.15 K (kcal/mol): -1577.7916868571
Atomization free energy at 298.15 K (kcal/mol): -1458.604509924