Molecule SMILES: CC1C(O)C(O)C=C1C
Rotational constants A, B, C (GHz): 2.34614, 1.44814, 1.10614
Dipole moment mu (Debye): 2.7716
Isotropic polarizability alpha (Bohr^3): 80.23
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1190.7191
Zero-point vibrational energy (Hartree): 0.181998
Internal energy at 0 K (Hartree): -424.245725
Internal energy at 298.15 K (Hartree): -424.236203
Enthalpy at 298.15 K (Hartree): -424.235258
Free energy at 298.15 K (Hartree): -424.279556
Heat capacity at 298.15 K (cal/mol K): 36.477
Atomization energy at 0 K (kcal/mol): -1999.172765483
Atomization energy at 298.15 K (kcal/mol): -2011.861624972
Atomization enthalpy at 298.15 K (kcal/mol): -2023.715897491
Atomization free energy at 298.15 K (kcal/mol): -1857.520138841