Molecule SMILES: OCC1CCC1C1CC1
Rotational constants A, B, C (GHz): 2.69341, 1.0318, 0.82047
Dipole moment mu (Debye): 1.3745
Isotropic polarizability alpha (Bohr^3): 86.15
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3359
Electronic spatial extent r2 (Bohr^2): 1473.4946
Zero-point vibrational energy (Hartree): 0.205978
Internal energy at 0 K (Hartree): -388.258935
Internal energy at 298.15 K (Hartree): -388.249368
Enthalpy at 298.15 K (Hartree): -388.248424
Free energy at 298.15 K (Hartree): -388.293774
Heat capacity at 298.15 K (cal/mol K): 36.053
Atomization energy at 0 K (kcal/mol): -2143.7953922221
Atomization energy at 298.15 K (kcal/mol): -2158.233746803
Atomization enthalpy at 298.15 K (kcal/mol): -2171.274638841
Atomization free energy at 298.15 K (kcal/mol): -1989.6603565521