Molecule SMILES: CC1CC2C(O)CC12
Rotational constants A, B, C (GHz): 3.62446, 1.56952, 1.49176
Dipole moment mu (Debye): 1.2909
Isotropic polarizability alpha (Bohr^3): 74.32
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 965.6701
Zero-point vibrational energy (Hartree): 0.177566
Internal energy at 0 K (Hartree): -348.978207
Internal energy at 298.15 K (Hartree): -348.970318
Enthalpy at 298.15 K (Hartree): -348.969374
Free energy at 298.15 K (Hartree): -349.010176
Heat capacity at 298.15 K (cal/mol K): 30.919
Atomization energy at 0 K (kcal/mol): -1871.826716532
Atomization energy at 298.15 K (kcal/mol): -1884.6517454741
Atomization enthalpy at 298.15 K (kcal/mol): -1895.914277006
Atomization free energy at 298.15 K (kcal/mol): -1738.3888102091