Molecule SMILES: CCOCCC(C)O
Rotational constants A, B, C (GHz): 6.22416, 0.68281, 0.64285
Dipole moment mu (Debye): 0.5302
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3186
Electronic spatial extent r2 (Bohr^2): 1811.6047
Zero-point vibrational energy (Hartree): 0.197373
Internal energy at 0 K (Hartree): -387.339771
Internal energy at 298.15 K (Hartree): -387.329188
Enthalpy at 298.15 K (Hartree): -387.328244
Free energy at 298.15 K (Hartree): -387.376166
Heat capacity at 298.15 K (cal/mol K): 36.907
Atomization energy at 0 K (kcal/mol): -1961.692907931
Atomization energy at 298.15 K (kcal/mol): -1974.603905606
Atomization enthalpy at 298.15 K (kcal/mol): -1987.052429148
Atomization free energy at 298.15 K (kcal/mol): -1817.405370998