Molecule SMILES: CC1C(O)C(O)C1=O
Rotational constants A, B, C (GHz): 2.82423, 2.06346, 1.46008
Dipole moment mu (Debye): 1.6674
Isotropic polarizability alpha (Bohr^3): 60.86
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 882.6342
Zero-point vibrational energy (Hartree): 0.128678
Internal energy at 0 K (Hartree): -420.877629
Internal energy at 298.15 K (Hartree): -420.869297
Enthalpy at 298.15 K (Hartree): -420.868353
Free energy at 298.15 K (Hartree): -420.910231
Heat capacity at 298.15 K (cal/mol K): 30.317
Atomization energy at 0 K (kcal/mol): -1536.0466506321
Atomization energy at 298.15 K (kcal/mol): -1545.038227093
Atomization enthalpy at 298.15 K (kcal/mol): -1553.928774605
Atomization free energy at 298.15 K (kcal/mol): -1429.235833706