Molecule SMILES: CC(O)C1(CO)CC1O
Rotational constants A, B, C (GHz): 2.00425, 1.42652, 1.09926
Dipole moment mu (Debye): 3.2029
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 1214.2267
Zero-point vibrational energy (Hartree): 0.180495
Internal energy at 0 K (Hartree): -461.335454
Internal energy at 298.15 K (Hartree): -461.325257
Enthalpy at 298.15 K (Hartree): -461.324313
Free energy at 298.15 K (Hartree): -461.370236
Heat capacity at 298.15 K (cal/mol K): 38.502
Atomization energy at 0 K (kcal/mol): -1918.8026677811
Atomization energy at 298.15 K (kcal/mol): -1931.0673311861
Atomization enthalpy at 298.15 K (kcal/mol): -1942.9222312141
Atomization free energy at 298.15 K (kcal/mol): -1777.490778526