Molecule SMILES: OCC1CC1C1CC1
Rotational constants A, B, C (GHz): 4.50124, 1.07048, 0.9478
Dipole moment mu (Debye): 1.3605
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3271
Electronic spatial extent r2 (Bohr^2): 1267.3407
Zero-point vibrational energy (Hartree): 0.176709
Internal energy at 0 K (Hartree): -348.967189
Internal energy at 298.15 K (Hartree): -348.958462
Enthalpy at 298.15 K (Hartree): -348.957518
Free energy at 298.15 K (Hartree): -349.001078
Heat capacity at 298.15 K (cal/mol K): 32.212
Atomization energy at 0 K (kcal/mol): -1864.9128223701
Atomization energy at 298.15 K (kcal/mol): -1877.2119987701
Atomization enthalpy at 298.15 K (kcal/mol): -1888.474530302
Atomization free energy at 298.15 K (kcal/mol): -1732.6797333271