Molecule SMILES: CC(O)C12CC(C)C1O2
Rotational constants A, B, C (GHz): 3.50807, 1.03674, 0.97328
Dipole moment mu (Debye): 1.4521
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 1333.8651
Zero-point vibrational energy (Hartree): 0.180194
Internal energy at 0 K (Hartree): -424.194778
Internal energy at 298.15 K (Hartree): -424.185077
Enthalpy at 298.15 K (Hartree): -424.184133
Free energy at 298.15 K (Hartree): -424.229221
Heat capacity at 298.15 K (cal/mol K): 36.404
Atomization energy at 0 K (kcal/mol): -1967.2030644601
Atomization energy at 298.15 K (kcal/mol): -1979.779599838
Atomization enthalpy at 298.15 K (kcal/mol): -1991.634499866
Atomization free energy at 298.15 K (kcal/mol): -1825.934473326