Molecule SMILES: CC1C2CC2(C=O)C1O
Rotational constants A, B, C (GHz): 3.14124, 1.21694, 1.0401
Dipole moment mu (Debye): 3.9371
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1197.4706
Zero-point vibrational energy (Hartree): 0.157653
Internal energy at 0 K (Hartree): -423.011336
Internal energy at 298.15 K (Hartree): -423.002252
Enthalpy at 298.15 K (Hartree): -423.001308
Free energy at 298.15 K (Hartree): -423.04494
Heat capacity at 298.15 K (cal/mol K): 33.86
Atomization energy at 0 K (kcal/mol): -1852.434178396
Atomization energy at 298.15 K (kcal/mol): -1863.6207813391
Atomization enthalpy at 298.15 K (kcal/mol): -1874.289689357
Atomization free energy at 298.15 K (kcal/mol): -1724.0100689831