Molecule SMILES: CC1C2CC(OC12)C=O
Rotational constants A, B, C (GHz): 3.75294, 1.17728, 1.13626
Dipole moment mu (Debye): 2.9932
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1152.8029
Zero-point vibrational energy (Hartree): 0.158766
Internal energy at 0 K (Hartree): -423.020513
Internal energy at 298.15 K (Hartree): -423.012088
Enthalpy at 298.15 K (Hartree): -423.011144
Free energy at 298.15 K (Hartree): -423.053942
Heat capacity at 298.15 K (cal/mol K): 31.445
Atomization energy at 0 K (kcal/mol): -1858.1928284891
Atomization energy at 298.15 K (kcal/mol): -1869.7929598631
Atomization enthalpy at 298.15 K (kcal/mol): -1880.461867881
Atomization free energy at 298.15 K (kcal/mol): -1729.6589050011