Molecule SMILES: OC1CCCC(=O)CC1
Rotational constants A, B, C (GHz): 2.53696, 1.29086, 0.98904
Dipole moment mu (Debye): 2.9129
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1244.4278
Zero-point vibrational energy (Hartree): 0.183908
Internal energy at 0 K (Hartree): -424.256867
Internal energy at 298.15 K (Hartree): -424.247926
Enthalpy at 298.15 K (Hartree): -424.246982
Free energy at 298.15 K (Hartree): -424.2907
Heat capacity at 298.15 K (cal/mol K): 34.025
Atomization energy at 0 K (kcal/mol): -2006.1644707611
Atomization energy at 298.15 K (kcal/mol): -2019.217912979
Atomization enthalpy at 298.15 K (kcal/mol): -2031.072813007
Atomization free energy at 298.15 K (kcal/mol): -1864.5130991371