Molecule SMILES: CCOCc1cocn1
Rotational constants A, B, C (GHz): 5.70712, 0.7417, 0.66458
Dipole moment mu (Debye): 1.1539
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1663.0907
Zero-point vibrational energy (Hartree): 0.14745
Internal energy at 0 K (Hartree): -439.107887
Internal energy at 298.15 K (Hartree): -439.098969
Enthalpy at 298.15 K (Hartree): -439.098024
Free energy at 298.15 K (Hartree): -439.143159
Heat capacity at 298.15 K (cal/mol K): 31.034
Atomization energy at 0 K (kcal/mol): -1764.4166285111
Atomization energy at 298.15 K (kcal/mol): -1774.818217695
Atomization enthalpy at 298.15 K (kcal/mol): -1784.893502199
Atomization free energy at 298.15 K (kcal/mol): -1643.4165780771