Molecule SMILES: CC1C(O)C(=O)C1O
Rotational constants A, B, C (GHz): 2.8955, 1.99397, 1.49579
Dipole moment mu (Debye): 1.0931
Isotropic polarizability alpha (Bohr^3): 60.52
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 870.1778
Zero-point vibrational energy (Hartree): 0.128507
Internal energy at 0 K (Hartree): -420.873592
Internal energy at 298.15 K (Hartree): -420.865094
Enthalpy at 298.15 K (Hartree): -420.864149
Free energy at 298.15 K (Hartree): -420.906263
Heat capacity at 298.15 K (cal/mol K): 30.717
Atomization energy at 0 K (kcal/mol): -1533.513396799
Atomization energy at 298.15 K (kcal/mol): -1542.400806766
Atomization enthalpy at 298.15 K (kcal/mol): -1551.290726769
Atomization free energy at 298.15 K (kcal/mol): -1426.745877994