Molecule SMILES: COC(C)CCCCO
Rotational constants A, B, C (GHz): 3.72771, 0.52554, 0.47673
Dipole moment mu (Debye): 1.8511
Isotropic polarizability alpha (Bohr^3): 87.13
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3316
Electronic spatial extent r2 (Bohr^2): 2350.7541
Zero-point vibrational energy (Hartree): 0.225869
Internal energy at 0 K (Hartree): -426.620197
Internal energy at 298.15 K (Hartree): -426.608144
Enthalpy at 298.15 K (Hartree): -426.6072
Free energy at 298.15 K (Hartree): -426.658882
Heat capacity at 298.15 K (cal/mol K): 41.823
Atomization energy at 0 K (kcal/mol): -2233.4720759031
Atomization energy at 298.15 K (kcal/mol): -2248.126921089
Atomization enthalpy at 298.15 K (kcal/mol): -2262.353805137
Atomization free energy at 298.15 K (kcal/mol): -2068.123454403