Molecule SMILES: OC1CC1CCC1CC1
Rotational constants A, B, C (GHz): 4.51496, 0.62857, 0.59363
Dipole moment mu (Debye): 1.3705
Isotropic polarizability alpha (Bohr^3): 86.86
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3338
Electronic spatial extent r2 (Bohr^2): 1937.9182
Zero-point vibrational energy (Hartree): 0.205082
Internal energy at 0 K (Hartree): -388.258855
Internal energy at 298.15 K (Hartree): -388.248969
Enthalpy at 298.15 K (Hartree): -388.248025
Free energy at 298.15 K (Hartree): -388.294643
Heat capacity at 298.15 K (cal/mol K): 36.96
Atomization energy at 0 K (kcal/mol): -2143.745191502
Atomization energy at 298.15 K (kcal/mol): -2157.983370712
Atomization enthalpy at 298.15 K (kcal/mol): -2171.02426275
Atomization free energy at 298.15 K (kcal/mol): -1990.205661873