Molecule SMILES: CC1C(O)CC2CC12O
Rotational constants A, B, C (GHz): 2.24125, 1.71009, 1.25171
Dipole moment mu (Debye): 1.1611
Isotropic polarizability alpha (Bohr^3): 77.51
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 1088.5859
Zero-point vibrational energy (Hartree): 0.182365
Internal energy at 0 K (Hartree): -424.224613
Internal energy at 298.15 K (Hartree): -424.215616
Enthalpy at 298.15 K (Hartree): -424.214672
Free energy at 298.15 K (Hartree): -424.257427
Heat capacity at 298.15 K (cal/mol K): 35.71
Atomization energy at 0 K (kcal/mol): -1985.924795475
Atomization energy at 298.15 K (kcal/mol): -1998.943097189
Atomization enthalpy at 298.15 K (kcal/mol): -2010.797997217
Atomization free energy at 298.15 K (kcal/mol): -1843.63399218