Molecule SMILES: CC(=O)C1(C)CC(O)C1
Rotational constants A, B, C (GHz): 2.43391, 1.44813, 1.08489
Dipole moment mu (Debye): 4.048
Isotropic polarizability alpha (Bohr^3): 78.55
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1194.1739
Zero-point vibrational energy (Hartree): 0.180548
Internal energy at 0 K (Hartree): -424.241179
Internal energy at 298.15 K (Hartree): -424.231633
Enthalpy at 298.15 K (Hartree): -424.230689
Free energy at 298.15 K (Hartree): -424.275889
Heat capacity at 298.15 K (cal/mol K): 36.465
Atomization energy at 0 K (kcal/mol): -1996.3201095691
Atomization energy at 298.15 K (kcal/mol): -2008.993908842
Atomization enthalpy at 298.15 K (kcal/mol): -2020.84880887
Atomization free energy at 298.15 K (kcal/mol): -1855.2190633381