Molecule SMILES: CC1CC2(CC=O)CC12
Rotational constants A, B, C (GHz): 4.15084, 0.86644, 0.80556
Dipole moment mu (Debye): 2.7665
Isotropic polarizability alpha (Bohr^3): 83.95
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1484.9715
Zero-point vibrational energy (Hartree): 0.181086
Internal energy at 0 K (Hartree): -387.07699
Internal energy at 298.15 K (Hartree): -387.067716
Enthalpy at 298.15 K (Hartree): -387.066771
Free energy at 298.15 K (Hartree): -387.111745
Heat capacity at 298.15 K (cal/mol K): 34.49
Atomization energy at 0 K (kcal/mol): -2029.9658871311
Atomization energy at 298.15 K (kcal/mol): -2042.8109963611
Atomization enthalpy at 298.15 K (kcal/mol): -2054.66526888
Atomization free energy at 298.15 K (kcal/mol): -1889.1491024771