Molecule SMILES: CCC1C(O)C(=O)C1O
Rotational constants A, B, C (GHz): 2.05569, 1.52272, 1.06412
Dipole moment mu (Debye): 1.0459
Isotropic polarizability alpha (Bohr^3): 71.5
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1184.9785
Zero-point vibrational energy (Hartree): 0.15706
Internal energy at 0 K (Hartree): -460.161921
Internal energy at 298.15 K (Hartree): -460.152165
Enthalpy at 298.15 K (Hartree): -460.151221
Free energy at 298.15 K (Hartree): -460.196425
Heat capacity at 298.15 K (cal/mol K): 35.531
Atomization energy at 0 K (kcal/mol): -1810.2517683981
Atomization energy at 298.15 K (kcal/mol): -1821.0160577841
Atomization enthalpy at 298.15 K (kcal/mol): -1831.6849658021
Atomization free energy at 298.15 K (kcal/mol): -1682.136393413