Molecule SMILES: OC1CC23CCC2C1C3
Rotational constants A, B, C (GHz): 3.501, 1.37804, 1.31982
Dipole moment mu (Debye): 1.3556
Isotropic polarizability alpha (Bohr^3): 83.0
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1063.4083
Zero-point vibrational energy (Hartree): 0.184851
Internal energy at 0 K (Hartree): -387.002692
Internal energy at 298.15 K (Hartree): -386.995345
Enthalpy at 298.15 K (Hartree): -386.994401
Free energy at 298.15 K (Hartree): -387.033907
Heat capacity at 298.15 K (cal/mol K): 31.369
Atomization energy at 0 K (kcal/mol): -1983.3432234491
Atomization energy at 298.15 K (kcal/mol): -1997.3975425221
Atomization enthalpy at 298.15 K (kcal/mol): -2009.25244255
Atomization free energy at 298.15 K (kcal/mol): -1840.3050569351