Molecule SMILES: CC1CC2(O)CC12C
Rotational constants A, B, C (GHz): 2.91932, 1.87637, 1.46183
Dipole moment mu (Debye): 0.999
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 962.3559
Zero-point vibrational energy (Hartree): 0.175649
Internal energy at 0 K (Hartree): -348.983388
Internal energy at 298.15 K (Hartree): -348.974716
Enthalpy at 298.15 K (Hartree): -348.973772
Free energy at 298.15 K (Hartree): -349.015713
Heat capacity at 298.15 K (cal/mol K): 33.399
Atomization energy at 0 K (kcal/mol): -1875.077840661
Atomization energy at 298.15 K (kcal/mol): -1887.4115300561
Atomization enthalpy at 298.15 K (kcal/mol): -1898.674061588
Atomization free energy at 298.15 K (kcal/mol): -1741.8633275421