Molecule SMILES: COC(C)C(C)C(C)O
Rotational constants A, B, C (GHz): 2.70825, 0.94068, 0.82179
Dipole moment mu (Debye): 0.6807
Isotropic polarizability alpha (Bohr^3): 85.6
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 1561.1826
Zero-point vibrational energy (Hartree): 0.225443
Internal energy at 0 K (Hartree): -426.623352
Internal energy at 298.15 K (Hartree): -426.611531
Enthalpy at 298.15 K (Hartree): -426.610587
Free energy at 298.15 K (Hartree): -426.660343
Heat capacity at 298.15 K (cal/mol K): 43.01
Atomization energy at 0 K (kcal/mol): -2235.4518667981
Atomization energy at 298.15 K (kcal/mol): -2250.2522940721
Atomization enthalpy at 298.15 K (kcal/mol): -2264.47917812
Atomization free energy at 298.15 K (kcal/mol): -2069.0402450521