Molecule SMILES: CC1C(O)C2CC1(C)C2
Rotational constants A, B, C (GHz): 2.363, 1.6999, 1.24777
Dipole moment mu (Debye): 1.2968
Isotropic polarizability alpha (Bohr^3): 84.77
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.3239
Electronic spatial extent r2 (Bohr^2): 1116.1716
Zero-point vibrational energy (Hartree): 0.206453
Internal energy at 0 K (Hartree): -388.290094
Internal energy at 298.15 K (Hartree): -388.281172
Enthalpy at 298.15 K (Hartree): -388.280228
Free energy at 298.15 K (Hartree): -388.322776
Heat capacity at 298.15 K (cal/mol K): 36.032
Atomization energy at 0 K (kcal/mol): -2163.3479451531
Atomization energy at 298.15 K (kcal/mol): -2178.1910430391
Atomization enthalpy at 298.15 K (kcal/mol): -2191.231935077
Atomization free energy at 298.15 K (kcal/mol): -2007.85937257