Molecule SMILES: CC(=O)C1(CC1)CO
Rotational constants A, B, C (GHz): 2.40286, 2.09613, 1.33827
Dipole moment mu (Debye): 2.1609
Isotropic polarizability alpha (Bohr^3): 68.26
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 963.5241
Zero-point vibrational energy (Hartree): 0.152159
Internal energy at 0 K (Hartree): -384.947342
Internal energy at 298.15 K (Hartree): -384.938645
Enthalpy at 298.15 K (Hartree): -384.9377
Free energy at 298.15 K (Hartree): -384.980491
Heat capacity at 298.15 K (cal/mol K): 32.164
Atomization energy at 0 K (kcal/mol): -1716.1254183981
Atomization energy at 298.15 K (kcal/mol): -1726.665687071
Atomization enthalpy at 298.15 K (kcal/mol): -1736.741599084
Atomization free energy at 298.15 K (kcal/mol): -1596.542910795