Molecule SMILES: CC(O)C1(C)C2CC1O2
Rotational constants A, B, C (GHz): 2.77244, 1.29538, 1.20247
Dipole moment mu (Debye): 1.6947
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 1155.6787
Zero-point vibrational energy (Hartree): 0.180677
Internal energy at 0 K (Hartree): -424.149055
Internal energy at 298.15 K (Hartree): -424.139856
Enthalpy at 298.15 K (Hartree): -424.138912
Free energy at 298.15 K (Hartree): -424.182941
Heat capacity at 298.15 K (cal/mol K): 35.734
Atomization energy at 0 K (kcal/mol): -1938.511470453
Atomization energy at 298.15 K (kcal/mol): -1951.403015349
Atomization enthalpy at 298.15 K (kcal/mol): -1963.257915377
Atomization free energy at 298.15 K (kcal/mol): -1796.8933568061