Molecule SMILES: CC(O)C12CC1CC2=O
Rotational constants A, B, C (GHz): 2.50146, 1.48154, 1.06927
Dipole moment mu (Debye): 2.4139
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 1157.3348
Zero-point vibrational energy (Hartree): 0.157787
Internal energy at 0 K (Hartree): -423.020066
Internal energy at 298.15 K (Hartree): -423.011063
Enthalpy at 298.15 K (Hartree): -423.010119
Free energy at 298.15 K (Hartree): -423.053892
Heat capacity at 298.15 K (cal/mol K): 33.956
Atomization energy at 0 K (kcal/mol): -1857.9123319661
Atomization energy at 298.15 K (kcal/mol): -1869.1497631381
Atomization enthalpy at 298.15 K (kcal/mol): -1879.818671156
Atomization free energy at 298.15 K (kcal/mol): -1729.6275295511