Molecule SMILES: C1CC1CCCCCO
Rotational constants A, B, C (GHz): 7.30381, 0.41433, 0.40608
Dipole moment mu (Debye): 1.3067
Isotropic polarizability alpha (Bohr^3): 90.73
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3427
Electronic spatial extent r2 (Bohr^2): 2708.718
Zero-point vibrational energy (Hartree): 0.227837
Internal energy at 0 K (Hartree): -389.479313
Internal energy at 298.15 K (Hartree): -389.468194
Enthalpy at 298.15 K (Hartree): -389.467249
Free energy at 298.15 K (Hartree): -389.517159
Heat capacity at 298.15 K (cal/mol K): 39.579
Atomization energy at 0 K (kcal/mol): -2281.74195071
Atomization energy at 298.15 K (kcal/mol): -2296.9835168111
Atomization enthalpy at 298.15 K (kcal/mol): -2311.20977335
Atomization free energy at 298.15 K (kcal/mol): -2116.1228728311