Molecule SMILES: CCC1CC1C(=O)OC
Rotational constants A, B, C (GHz): 3.50813, 0.8601, 0.7874
Dipole moment mu (Debye): 1.4351
Isotropic polarizability alpha (Bohr^3): 81.32
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 1565.895
Zero-point vibrational energy (Hartree): 0.181183
Internal energy at 0 K (Hartree): -424.257835
Internal energy at 298.15 K (Hartree): -424.247662
Enthalpy at 298.15 K (Hartree): -424.246718
Free energy at 298.15 K (Hartree): -424.293748
Heat capacity at 298.15 K (cal/mol K): 36.088
Atomization energy at 0 K (kcal/mol): -2006.7718994731
Atomization energy at 298.15 K (kcal/mol): -2019.0522506031
Atomization enthalpy at 298.15 K (kcal/mol): -2030.907150631
Atomization free energy at 298.15 K (kcal/mol): -1866.4257465691