Molecule SMILES: CC1CC(=O)C2CC12O
Rotational constants A, B, C (GHz): 2.45515, 1.51683, 1.1317
Dipole moment mu (Debye): 4.0508
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1122.4203
Zero-point vibrational energy (Hartree): 0.158557
Internal energy at 0 K (Hartree): -423.049272
Internal energy at 298.15 K (Hartree): -423.040661
Enthalpy at 298.15 K (Hartree): -423.039716
Free energy at 298.15 K (Hartree): -423.082125
Heat capacity at 298.15 K (cal/mol K): 33.487
Atomization energy at 0 K (kcal/mol): -1876.23935982
Atomization energy at 298.15 K (kcal/mol): -1887.72277452
Atomization enthalpy at 298.15 K (kcal/mol): -1898.391055029
Atomization free energy at 298.15 K (kcal/mol): -1747.343991148