Molecule SMILES: CC1CC(=O)CC1CO
Rotational constants A, B, C (GHz): 2.40464, 1.18533, 0.89856
Dipole moment mu (Debye): 3.9365
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1338.959
Zero-point vibrational energy (Hartree): 0.181798
Internal energy at 0 K (Hartree): -424.259092
Internal energy at 298.15 K (Hartree): -424.249622
Enthalpy at 298.15 K (Hartree): -424.248678
Free energy at 298.15 K (Hartree): -424.293531
Heat capacity at 298.15 K (cal/mol K): 35.492
Atomization energy at 0 K (kcal/mol): -2007.5606782861
Atomization energy at 298.15 K (kcal/mol): -2020.282168243
Atomization enthalpy at 298.15 K (kcal/mol): -2032.137068271
Atomization free energy at 298.15 K (kcal/mol): -1866.289577116