Molecule SMILES: COC(C)CCCO
Rotational constants A, B, C (GHz): 3.84072, 0.83591, 0.71847
Dipole moment mu (Debye): 1.3809
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3303
Electronic spatial extent r2 (Bohr^2): 1613.3507
Zero-point vibrational energy (Hartree): 0.197517
Internal energy at 0 K (Hartree): -387.331523
Internal energy at 298.15 K (Hartree): -387.320848
Enthalpy at 298.15 K (Hartree): -387.319903
Free energy at 298.15 K (Hartree): -387.367909
Heat capacity at 298.15 K (cal/mol K): 36.941
Atomization energy at 0 K (kcal/mol): -1956.5172136991
Atomization energy at 298.15 K (kcal/mol): -1969.370480546
Atomization enthalpy at 298.15 K (kcal/mol): -1981.818376579
Atomization free energy at 298.15 K (kcal/mol): -1812.224029185