Molecule SMILES: OC1C(=O)OCC11CC1
Rotational constants A, B, C (GHz): 2.74477, 1.59103, 1.15027
Dipole moment mu (Debye): 3.2628
Isotropic polarizability alpha (Bohr^3): 68.02
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1055.1216
Zero-point vibrational energy (Hartree): 0.13639
Internal energy at 0 K (Hartree): -458.988978
Internal energy at 298.15 K (Hartree): -458.98106
Enthalpy at 298.15 K (Hartree): -458.980116
Free energy at 298.15 K (Hartree): -459.021396
Heat capacity at 298.15 K (cal/mol K): 30.344
Atomization energy at 0 K (kcal/mol): -1702.071099325
Atomization energy at 298.15 K (kcal/mol): -1712.2116447651
Atomization enthalpy at 298.15 K (kcal/mol): -1721.694560773
Atomization free energy at 298.15 K (kcal/mol): -1586.017702338