Molecule SMILES: CC1C2OC2(C=O)C1O
Rotational constants A, B, C (GHz): 3.07141, 1.27802, 1.08956
Dipole moment mu (Debye): 3.3105
Isotropic polarizability alpha (Bohr^3): 70.25
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0444
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1138.5702
Zero-point vibrational energy (Hartree): 0.133429
Internal energy at 0 K (Hartree): -458.932494
Internal energy at 298.15 K (Hartree): -458.923683
Enthalpy at 298.15 K (Hartree): -458.922739
Free energy at 298.15 K (Hartree): -458.966112
Heat capacity at 298.15 K (cal/mol K): 32.2
Atomization energy at 0 K (kcal/mol): -1666.6268809691
Atomization energy at 298.15 K (kcal/mol): -1676.2070608721
Atomization enthalpy at 298.15 K (kcal/mol): -1685.68997688
Atomization free energy at 298.15 K (kcal/mol): -1551.326494782