Molecule SMILES: CCCOC(CC)CO
Rotational constants A, B, C (GHz): 2.06109, 0.85735, 0.66916
Dipole moment mu (Debye): 2.1357
Isotropic polarizability alpha (Bohr^3): 86.36
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 1826.1721
Zero-point vibrational energy (Hartree): 0.226467
Internal energy at 0 K (Hartree): -426.628079
Internal energy at 298.15 K (Hartree): -426.616357
Enthalpy at 298.15 K (Hartree): -426.615413
Free energy at 298.15 K (Hartree): -426.666379
Heat capacity at 298.15 K (cal/mol K): 41.348
Atomization energy at 0 K (kcal/mol): -2238.4181018411
Atomization energy at 298.15 K (kcal/mol): -2253.280652506
Atomization enthalpy at 298.15 K (kcal/mol): -2267.507536554
Atomization free energy at 298.15 K (kcal/mol): -2072.827889376