Molecule SMILES: CC(O)C1C2CC1CC2
Rotational constants A, B, C (GHz): 3.08079, 1.15862, 1.04816
Dipole moment mu (Debye): 1.378
Isotropic polarizability alpha (Bohr^3): 84.96
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3363
Electronic spatial extent r2 (Bohr^2): 1278.0283
Zero-point vibrational energy (Hartree): 0.207281
Internal energy at 0 K (Hartree): -388.28248
Internal energy at 298.15 K (Hartree): -388.273735
Enthalpy at 298.15 K (Hartree): -388.272791
Free energy at 298.15 K (Hartree): -388.315814
Heat capacity at 298.15 K (cal/mol K): 34.79
Atomization energy at 0 K (kcal/mol): -2158.5700916271
Atomization energy at 298.15 K (kcal/mol): -2173.524258606
Atomization enthalpy at 298.15 K (kcal/mol): -2186.565150644
Atomization free energy at 298.15 K (kcal/mol): -2003.490654912