Molecule SMILES: C1CCC(CC1)OC=O
Rotational constants A, B, C (GHz): 4.06911, 0.84473, 0.74341
Dipole moment mu (Debye): 4.403
Isotropic polarizability alpha (Bohr^3): 80.58
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 1538.4043
Zero-point vibrational energy (Hartree): 0.183853
Internal energy at 0 K (Hartree): -424.280261
Internal energy at 298.15 K (Hartree): -424.27147
Enthalpy at 298.15 K (Hartree): -424.270525
Free energy at 298.15 K (Hartree): -424.315053
Heat capacity at 298.15 K (cal/mol K): 32.783
Atomization energy at 0 K (kcal/mol): -2020.8444163071
Atomization energy at 298.15 K (kcal/mol): -2033.991984875
Atomization enthalpy at 298.15 K (kcal/mol): -2045.846257394
Atomization free energy at 298.15 K (kcal/mol): -1879.794825814