Molecule SMILES: OC1CCC(C1)C1CC1
Rotational constants A, B, C (GHz): 3.34105, 0.96746, 0.86356
Dipole moment mu (Debye): 1.3909
Isotropic polarizability alpha (Bohr^3): 85.54
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3331
Electronic spatial extent r2 (Bohr^2): 1444.9406
Zero-point vibrational energy (Hartree): 0.207088
Internal energy at 0 K (Hartree): -388.292052
Internal energy at 298.15 K (Hartree): -388.282897
Enthalpy at 298.15 K (Hartree): -388.281953
Free energy at 298.15 K (Hartree): -388.326618
Heat capacity at 298.15 K (cal/mol K): 35.183
Atomization energy at 0 K (kcal/mol): -2164.5766077751
Atomization energy at 298.15 K (kcal/mol): -2179.2734960641
Atomization enthalpy at 298.15 K (kcal/mol): -2192.314388102
Atomization free energy at 298.15 K (kcal/mol): -2010.270262148