Molecule SMILES: CC12C(O)C1CC2C=O
Rotational constants A, B, C (GHz): 2.17736, 1.38803, 1.22143
Dipole moment mu (Debye): 4.2603
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1143.9585
Zero-point vibrational energy (Hartree): 0.157463
Internal energy at 0 K (Hartree): -423.003518
Internal energy at 298.15 K (Hartree): -422.994332
Enthalpy at 298.15 K (Hartree): -422.993387
Free energy at 298.15 K (Hartree): -423.037709
Heat capacity at 298.15 K (cal/mol K): 33.998
Atomization energy at 0 K (kcal/mol): -1847.5283130341
Atomization energy at 298.15 K (kcal/mol): -1858.650910059
Atomization enthalpy at 298.15 K (kcal/mol): -1869.319190568
Atomization free energy at 298.15 K (kcal/mol): -1719.472551404