Molecule SMILES: CC(O)C1CC2CC2C1
Rotational constants A, B, C (GHz): 2.91106, 1.16844, 1.02197
Dipole moment mu (Debye): 1.5534
Isotropic polarizability alpha (Bohr^3): 84.4
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3299
Electronic spatial extent r2 (Bohr^2): 1289.5573
Zero-point vibrational energy (Hartree): 0.206757
Internal energy at 0 K (Hartree): -388.292295
Internal energy at 298.15 K (Hartree): -388.283188
Enthalpy at 298.15 K (Hartree): -388.282244
Free energy at 298.15 K (Hartree): -388.326089
Heat capacity at 298.15 K (cal/mol K): 35.764
Atomization energy at 0 K (kcal/mol): -2164.7290924621
Atomization energy at 298.15 K (kcal/mol): -2179.456101183
Atomization enthalpy at 298.15 K (kcal/mol): -2192.496993221
Atomization free energy at 298.15 K (kcal/mol): -2009.938309887