Molecule SMILES: OC12CC(C1)OC2C=O
Rotational constants A, B, C (GHz): 2.75125, 1.69685, 1.3061
Dipole moment mu (Debye): 1.6188
Isotropic polarizability alpha (Bohr^3): 67.53
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 979.1607
Zero-point vibrational energy (Hartree): 0.135521
Internal energy at 0 K (Hartree): -458.94505
Internal energy at 298.15 K (Hartree): -458.937534
Enthalpy at 298.15 K (Hartree): -458.93659
Free energy at 298.15 K (Hartree): -458.977004
Heat capacity at 298.15 K (cal/mol K): 29.687
Atomization energy at 0 K (kcal/mol): -1674.5058839731
Atomization energy at 298.15 K (kcal/mol): -1684.898688031
Atomization enthalpy at 298.15 K (kcal/mol): -1694.381604039
Atomization free energy at 298.15 K (kcal/mol): -1558.16132281