Molecule SMILES: OC12CC1C(=O)COC2
Rotational constants A, B, C (GHz): 2.62417, 1.55518, 1.15982
Dipole moment mu (Debye): 3.5539
Isotropic polarizability alpha (Bohr^3): 68.93
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1058.8158
Zero-point vibrational energy (Hartree): 0.135378
Internal energy at 0 K (Hartree): -458.956365
Internal energy at 298.15 K (Hartree): -458.948153
Enthalpy at 298.15 K (Hartree): -458.947209
Free energy at 298.15 K (Hartree): -458.989391
Heat capacity at 298.15 K (cal/mol K): 30.936
Atomization energy at 0 K (kcal/mol): -1681.6061483081
Atomization energy at 298.15 K (kcal/mol): -1691.5622061021
Atomization enthalpy at 298.15 K (kcal/mol): -1701.04512211
Atomization free energy at 298.15 K (kcal/mol): -1565.934276793