Molecule SMILES: CC1C2CC2COC1=O
Rotational constants A, B, C (GHz): 2.40019, 1.78627, 1.21552
Dipole moment mu (Debye): 4.2435
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 1060.3195
Zero-point vibrational energy (Hartree): 0.160459
Internal energy at 0 K (Hartree): -423.061936
Internal energy at 298.15 K (Hartree): -423.053876
Enthalpy at 298.15 K (Hartree): -423.052932
Free energy at 298.15 K (Hartree): -423.094541
Heat capacity at 298.15 K (cal/mol K): 31.167
Atomization energy at 0 K (kcal/mol): -1884.1861337961
Atomization energy at 298.15 K (kcal/mol): -1896.0153059551
Atomization enthalpy at 298.15 K (kcal/mol): -1906.684213973
Atomization free energy at 298.15 K (kcal/mol): -1755.1351428921