Molecule SMILES: CC(C)C12CC1C(=O)O2
Rotational constants A, B, C (GHz): 3.37202, 1.14233, 1.01631
Dipole moment mu (Debye): 4.4798
Isotropic polarizability alpha (Bohr^3): 75.78
HOMO energy (Hartree): -0.2713
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1237.4086
Zero-point vibrational energy (Hartree): 0.157811
Internal energy at 0 K (Hartree): -423.036939
Internal energy at 298.15 K (Hartree): -423.028077
Enthalpy at 298.15 K (Hartree): -423.027132
Free energy at 298.15 K (Hartree): -423.070581
Heat capacity at 298.15 K (cal/mol K): 33.373
Atomization energy at 0 K (kcal/mol): -1868.5002913231
Atomization energy at 298.15 K (kcal/mol): -1879.8262012641
Atomization enthalpy at 298.15 K (kcal/mol): -1890.494481773
Atomization free energy at 298.15 K (kcal/mol): -1740.1000272521