Molecule SMILES: C1CC1(CC=O)CO
Rotational constants A, B, C (GHz): 2.94305, 1.71755, 1.29398
Dipole moment mu (Debye): 3.075
Isotropic polarizability alpha (Bohr^3): 68.3
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 982.3554
Zero-point vibrational energy (Hartree): 0.152703
Internal energy at 0 K (Hartree): -384.931027
Internal energy at 298.15 K (Hartree): -384.922594
Enthalpy at 298.15 K (Hartree): -384.921649
Free energy at 298.15 K (Hartree): -384.963986
Heat capacity at 298.15 K (cal/mol K): 31.009
Atomization energy at 0 K (kcal/mol): -1705.887609063
Atomization energy at 298.15 K (kcal/mol): -1716.593540112
Atomization enthalpy at 298.15 K (kcal/mol): -1726.669452125
Atomization free energy at 298.15 K (kcal/mol): -1586.1858747501