Molecule SMILES: OCC12CC1C(=O)CC2
Rotational constants A, B, C (GHz): 3.68971, 1.0909, 0.98298
Dipole moment mu (Debye): 3.3164
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1234.0862
Zero-point vibrational energy (Hartree): 0.15949
Internal energy at 0 K (Hartree): -423.044679
Internal energy at 298.15 K (Hartree): -423.036136
Enthalpy at 298.15 K (Hartree): -423.035192
Free energy at 298.15 K (Hartree): -423.07802
Heat capacity at 298.15 K (cal/mol K): 32.466
Atomization energy at 0 K (kcal/mol): -1873.357210983
Atomization energy at 298.15 K (kcal/mol): -1884.8832962951
Atomization enthalpy at 298.15 K (kcal/mol): -1895.552204313
Atomization free energy at 298.15 K (kcal/mol): -1744.768066703