Molecule SMILES: C1CC1CCCCO
Rotational constants A, B, C (GHz): 8.33458, 0.609, 0.59512
Dipole moment mu (Debye): 1.3879
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3427
Electronic spatial extent r2 (Bohr^2): 1894.2343
Zero-point vibrational energy (Hartree): 0.199491
Internal energy at 0 K (Hartree): -350.190824
Internal energy at 298.15 K (Hartree): -350.181076
Enthalpy at 298.15 K (Hartree): -350.180131
Free energy at 298.15 K (Hartree): -350.226369
Heat capacity at 298.15 K (cal/mol K): 34.7
Atomization energy at 0 K (kcal/mol): -2004.9031776711
Atomization energy at 298.15 K (kcal/mol): -2018.3387728701
Atomization enthalpy at 298.15 K (kcal/mol): -2030.786668903
Atomization free energy at 298.15 K (kcal/mol): -1860.33828176