Molecule SMILES: OC1C2C(O)C1(C)C2O
Rotational constants A, B, C (GHz): 2.31251, 1.43365, 1.38302
Dipole moment mu (Debye): 2.8168
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1069.1314
Zero-point vibrational energy (Hartree): 0.158171
Internal energy at 0 K (Hartree): -460.107914
Internal energy at 298.15 K (Hartree): -460.099015
Enthalpy at 298.15 K (Hartree): -460.098071
Free energy at 298.15 K (Hartree): -460.140642
Heat capacity at 298.15 K (cal/mol K): 34.922
Atomization energy at 0 K (kcal/mol): -1776.3618898351
Atomization energy at 298.15 K (kcal/mol): -1787.663954434
Atomization enthalpy at 298.15 K (kcal/mol): -1798.332862452
Atomization free energy at 298.15 K (kcal/mol): -1647.132058866