Molecule SMILES: OC1CCCCC11CC1
Rotational constants A, B, C (GHz): 2.29321, 1.634, 1.11625
Dipole moment mu (Debye): 1.5553
Isotropic polarizability alpha (Bohr^3): 85.22
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3252
Electronic spatial extent r2 (Bohr^2): 1176.6312
Zero-point vibrational energy (Hartree): 0.20786
Internal energy at 0 K (Hartree): -388.302753
Internal energy at 298.15 K (Hartree): -388.294149
Enthalpy at 298.15 K (Hartree): -388.293205
Free energy at 298.15 K (Hartree): -388.335343
Heat capacity at 298.15 K (cal/mol K): 35.022
Atomization energy at 0 K (kcal/mol): -2171.291581584
Atomization energy at 298.15 K (kcal/mol): -2186.3342273321
Atomization enthalpy at 298.15 K (kcal/mol): -2199.37511937
Atomization free energy at 298.15 K (kcal/mol): -2015.745278173