Molecule SMILES: CCCCC1C(O)C1O
Rotational constants A, B, C (GHz): 3.3582, 0.70254, 0.66782
Dipole moment mu (Debye): 1.974
Isotropic polarizability alpha (Bohr^3): 82.69
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0518
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 1816.3781
Zero-point vibrational energy (Hartree): 0.20411
Internal energy at 0 K (Hartree): -425.406241
Internal energy at 298.15 K (Hartree): -425.39559
Enthalpy at 298.15 K (Hartree): -425.394646
Free energy at 298.15 K (Hartree): -425.442695
Heat capacity at 298.15 K (cal/mol K): 38.949
Atomization energy at 0 K (kcal/mol): -2099.5553802131
Atomization energy at 298.15 K (kcal/mol): -2113.3128875291
Atomization enthalpy at 298.15 K (kcal/mol): -2126.3537795671
Atomization free energy at 298.15 K (kcal/mol): -1946.1777479061