Molecule SMILES: C1C(COCO1)OC=O
Rotational constants A, B, C (GHz): 4.52223, 0.87262, 0.77138
Dipole moment mu (Debye): 2.2935
Isotropic polarizability alpha (Bohr^3): 66.38
HOMO energy (Hartree): -0.2729
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1411.7115
Zero-point vibrational energy (Hartree): 0.136395
Internal energy at 0 K (Hartree): -496.114741
Internal energy at 298.15 K (Hartree): -496.106539
Enthalpy at 298.15 K (Hartree): -496.105595
Free energy at 298.15 K (Hartree): -496.148769
Heat capacity at 298.15 K (cal/mol K): 29.387
Atomization energy at 0 K (kcal/mol): -1644.3126609291
Atomization energy at 298.15 K (kcal/mol): -1654.274366304
Atomization enthalpy at 298.15 K (kcal/mol): -1663.757282312
Atomization free energy at 298.15 K (kcal/mol): -1529.0135297601