Molecule SMILES: CCOCCCC(C)O
Rotational constants A, B, C (GHz): 5.72785, 0.45527, 0.43565
Dipole moment mu (Debye): 1.571
Isotropic polarizability alpha (Bohr^3): 88.23
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 2599.8237
Zero-point vibrational energy (Hartree): 0.225708
Internal energy at 0 K (Hartree): -426.627996
Internal energy at 298.15 K (Hartree): -426.616027
Enthalpy at 298.15 K (Hartree): -426.615083
Free energy at 298.15 K (Hartree): -426.666592
Heat capacity at 298.15 K (cal/mol K): 41.79
Atomization energy at 0 K (kcal/mol): -2238.3660185941
Atomization energy at 298.15 K (kcal/mol): -2253.0735745361
Atomization enthalpy at 298.15 K (kcal/mol): -2267.300458584
Atomization free energy at 298.15 K (kcal/mol): -2072.961548793