Molecule SMILES: CC(=O)C1OCC11CC1
Rotational constants A, B, C (GHz): 2.3937, 1.46505, 1.12066
Dipole moment mu (Debye): 3.6344
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1157.597
Zero-point vibrational energy (Hartree): 0.156946
Internal energy at 0 K (Hartree): -423.003682
Internal energy at 298.15 K (Hartree): -422.994508
Enthalpy at 298.15 K (Hartree): -422.993564
Free energy at 298.15 K (Hartree): -423.038467
Heat capacity at 298.15 K (cal/mol K): 33.197
Atomization energy at 0 K (kcal/mol): -1847.6312245101
Atomization energy at 298.15 K (kcal/mol): -1858.761351643
Atomization enthalpy at 298.15 K (kcal/mol): -1869.430259661
Atomization free energy at 298.15 K (kcal/mol): -1719.948203226