Molecule SMILES: CC(=O)C1CC2CC12O
Rotational constants A, B, C (GHz): 2.47875, 1.44506, 1.15511
Dipole moment mu (Debye): 1.9644
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1133.6991
Zero-point vibrational energy (Hartree): 0.15721
Internal energy at 0 K (Hartree): -423.014374
Internal energy at 298.15 K (Hartree): -423.005206
Enthalpy at 298.15 K (Hartree): -423.004262
Free energy at 298.15 K (Hartree): -423.04857
Heat capacity at 298.15 K (cal/mol K): 34.125
Atomization energy at 0 K (kcal/mol): -1854.340550738
Atomization energy at 298.15 K (kcal/mol): -1865.4744429251
Atomization enthalpy at 298.15 K (kcal/mol): -1876.143350943
Atomization free energy at 298.15 K (kcal/mol): -1726.287926653