Molecule SMILES: OCCC12CC1C(=O)O2
Rotational constants A, B, C (GHz): 4.25713, 0.86877, 0.79205
Dipole moment mu (Debye): 3.0379
Isotropic polarizability alpha (Bohr^3): 69.26
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1418.4425
Zero-point vibrational energy (Hartree): 0.134842
Internal energy at 0 K (Hartree): -458.956035
Internal energy at 298.15 K (Hartree): -458.94743
Enthalpy at 298.15 K (Hartree): -458.946486
Free energy at 298.15 K (Hartree): -458.990083
Heat capacity at 298.15 K (cal/mol K): 31.439
Atomization energy at 0 K (kcal/mol): -1681.3990703381
Atomization energy at 298.15 K (kcal/mol): -1691.1085170951
Atomization enthalpy at 298.15 K (kcal/mol): -1700.591433103
Atomization free energy at 298.15 K (kcal/mol): -1566.3685130211