Molecule SMILES: CC1C2CC(C2)OC1=O
Rotational constants A, B, C (GHz): 2.53371, 1.79967, 1.31347
Dipole moment mu (Debye): 4.2917
Isotropic polarizability alpha (Bohr^3): 74.43
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1016.5001
Zero-point vibrational energy (Hartree): 0.161063
Internal energy at 0 K (Hartree): -423.062022
Internal energy at 298.15 K (Hartree): -423.054489
Enthalpy at 298.15 K (Hartree): -423.053545
Free energy at 298.15 K (Hartree): -423.093851
Heat capacity at 298.15 K (cal/mol K): 30.142
Atomization energy at 0 K (kcal/mol): -1884.2400995701
Atomization energy at 298.15 K (kcal/mol): -1896.3999689721
Atomization enthalpy at 298.15 K (kcal/mol): -1907.06887699
Atomization free energy at 298.15 K (kcal/mol): -1754.702161682