Molecule SMILES: CC1C2CC2(O)C1C=O
Rotational constants A, B, C (GHz): 2.26946, 1.59844, 1.21009
Dipole moment mu (Debye): 3.3134
Isotropic polarizability alpha (Bohr^3): 76.0
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1095.1439
Zero-point vibrational energy (Hartree): 0.157345
Internal energy at 0 K (Hartree): -423.001461
Internal energy at 298.15 K (Hartree): -422.992432
Enthalpy at 298.15 K (Hartree): -422.991488
Free energy at 298.15 K (Hartree): -423.035149
Heat capacity at 298.15 K (cal/mol K): 33.91
Atomization energy at 0 K (kcal/mol): -1846.2375270211
Atomization energy at 298.15 K (kcal/mol): -1857.4586429591
Atomization enthalpy at 298.15 K (kcal/mol): -1868.127550977
Atomization free energy at 298.15 K (kcal/mol): -1717.866128364