Molecule SMILES: OC1CCC2CCCC12
Rotational constants A, B, C (GHz): 2.60107, 1.54497, 1.22841
Dipole moment mu (Debye): 1.3909
Isotropic polarizability alpha (Bohr^3): 84.29
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.3297
Electronic spatial extent r2 (Bohr^2): 1129.8607
Zero-point vibrational energy (Hartree): 0.209507
Internal energy at 0 K (Hartree): -388.323611
Internal energy at 298.15 K (Hartree): -388.315453
Enthalpy at 298.15 K (Hartree): -388.314509
Free energy at 298.15 K (Hartree): -388.356376
Heat capacity at 298.15 K (cal/mol K): 33.079
Atomization energy at 0 K (kcal/mol): -2184.3801643061
Atomization energy at 298.15 K (kcal/mol): -2199.7026790681
Atomization enthalpy at 298.15 K (kcal/mol): -2212.743571106
Atomization free energy at 298.15 K (kcal/mol): -2028.94367497