Molecule SMILES: CC(O)C1C2CC1C2C
Rotational constants A, B, C (GHz): 2.74329, 1.0734, 1.02826
Dipole moment mu (Debye): 1.2314
Isotropic polarizability alpha (Bohr^3): 86.81
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3369
Electronic spatial extent r2 (Bohr^2): 1350.0562
Zero-point vibrational energy (Hartree): 0.205311
Internal energy at 0 K (Hartree): -388.237817
Internal energy at 298.15 K (Hartree): -388.228354
Enthalpy at 298.15 K (Hartree): -388.22741
Free energy at 298.15 K (Hartree): -388.272117
Heat capacity at 298.15 K (cal/mol K): 36.592
Atomization energy at 0 K (kcal/mol): -2130.5436571601
Atomization energy at 298.15 K (kcal/mol): -2145.0472726771
Atomization enthalpy at 298.15 K (kcal/mol): -2158.088164715
Atomization free energy at 298.15 K (kcal/mol): -1976.070394139