Molecule SMILES: CC1CC2OC(=O)CC12
Rotational constants A, B, C (GHz): 2.80524, 1.42318, 1.22272
Dipole moment mu (Debye): 4.4179
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1091.8021
Zero-point vibrational energy (Hartree): 0.160501
Internal energy at 0 K (Hartree): -423.071049
Internal energy at 298.15 K (Hartree): -423.063119
Enthalpy at 298.15 K (Hartree): -423.062175
Free energy at 298.15 K (Hartree): -423.105018
Heat capacity at 298.15 K (cal/mol K): 30.418
Atomization energy at 0 K (kcal/mol): -1889.9046233131
Atomization energy at 298.15 K (kcal/mol): -1901.815371642
Atomization enthalpy at 298.15 K (kcal/mol): -1912.4842796601
Atomization free energy at 298.15 K (kcal/mol): -1761.709554685