Molecule SMILES: CC1CC2C(C=O)C12C
Rotational constants A, B, C (GHz): 2.04953, 1.34799, 1.18837
Dipole moment mu (Debye): 3.5415
Isotropic polarizability alpha (Bohr^3): 84.54
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1214.056
Zero-point vibrational energy (Hartree): 0.181057
Internal energy at 0 K (Hartree): -387.078671
Internal energy at 298.15 K (Hartree): -387.069284
Enthalpy at 298.15 K (Hartree): -387.06834
Free energy at 298.15 K (Hartree): -387.112629
Heat capacity at 298.15 K (cal/mol K): 35.272
Atomization energy at 0 K (kcal/mol): -2031.0207297601
Atomization energy at 298.15 K (kcal/mol): -2043.7949304731
Atomization enthalpy at 298.15 K (kcal/mol): -2055.649830501
Atomization free energy at 298.15 K (kcal/mol): -1889.7038204331