Molecule SMILES: CC1(O)CC(O)C1=O
Rotational constants A, B, C (GHz): 3.20036, 1.68292, 1.43001
Dipole moment mu (Debye): 1.9592
Isotropic polarizability alpha (Bohr^3): 61.31
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 921.1979
Zero-point vibrational energy (Hartree): 0.127321
Internal energy at 0 K (Hartree): -420.874551
Internal energy at 298.15 K (Hartree): -420.865748
Enthalpy at 298.15 K (Hartree): -420.864804
Free energy at 298.15 K (Hartree): -420.907651
Heat capacity at 298.15 K (cal/mol K): 31.7
Atomization energy at 0 K (kcal/mol): -1534.1151779301
Atomization energy at 298.15 K (kcal/mol): -1542.8111976521
Atomization enthalpy at 298.15 K (kcal/mol): -1551.701745164
Atomization free energy at 298.15 K (kcal/mol): -1427.6168604861