Molecule SMILES: C1CC1(C(=O)C=O)O
Rotational constants A, B, C (GHz): 3.29496, 1.86999, 1.35336
Dipole moment mu (Debye): 0.566
Isotropic polarizability alpha (Bohr^3): 60.06
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.103
HOMO-LUMO gap (Hartree): 0.147
Electronic spatial extent r2 (Bohr^2): 885.7809
Zero-point vibrational energy (Hartree): 0.10446
Internal energy at 0 K (Hartree): -419.675906
Internal energy at 298.15 K (Hartree): -419.66807
Enthalpy at 298.15 K (Hartree): -419.667126
Free energy at 298.15 K (Hartree): -419.708355
Heat capacity at 298.15 K (cal/mol K): 28.412
Atomization energy at 0 K (kcal/mol): -1409.8062725391
Atomization energy at 298.15 K (kcal/mol): -1417.3319879761
Atomization enthalpy at 298.15 K (kcal/mol): -1425.036543478
Atomization free energy at 298.15 K (kcal/mol): -1316.2704085081