Molecule SMILES: OC1CC2CCCC12
Rotational constants A, B, C (GHz): 3.2354, 1.96845, 1.60649
Dipole moment mu (Debye): 1.5826
Isotropic polarizability alpha (Bohr^3): 72.97
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 887.6843
Zero-point vibrational energy (Hartree): 0.179618
Internal energy at 0 K (Hartree): -349.009925
Internal energy at 298.15 K (Hartree): -349.002676
Enthalpy at 298.15 K (Hartree): -349.001732
Free energy at 298.15 K (Hartree): -349.041364
Heat capacity at 298.15 K (cal/mol K): 29.128
Atomization energy at 0 K (kcal/mol): -1891.730046994
Atomization energy at 298.15 K (kcal/mol): -1904.9566816961
Atomization enthalpy at 298.15 K (kcal/mol): -1916.219213228
Atomization free energy at 298.15 K (kcal/mol): -1757.959560901