Molecule SMILES: CC1(CC(=O)COC1)C
Rotational constants A, B, C (GHz): 2.45403, 1.39744, 1.13939
Dipole moment mu (Debye): 2.8656
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1175.6014
Zero-point vibrational energy (Hartree): 0.181625
Internal energy at 0 K (Hartree): -424.257237
Internal energy at 298.15 K (Hartree): -424.248112
Enthalpy at 298.15 K (Hartree): -424.247168
Free energy at 298.15 K (Hartree): -424.290666
Heat capacity at 298.15 K (cal/mol K): 35.127
Atomization energy at 0 K (kcal/mol): -2006.396649091
Atomization energy at 298.15 K (kcal/mol): -2019.334629653
Atomization enthalpy at 298.15 K (kcal/mol): -2031.189529681
Atomization free energy at 298.15 K (kcal/mol): -1864.491763831