Molecule SMILES: OCC(O)C1COC1=N
Rotational constants A, B, C (GHz): 3.14953, 1.05412, 0.94737
Dipole moment mu (Debye): 2.3938
Isotropic polarizability alpha (Bohr^3): 68.79
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1271.307
Zero-point vibrational energy (Hartree): 0.147514
Internal energy at 0 K (Hartree): -476.210106
Internal energy at 298.15 K (Hartree): -476.201141
Enthalpy at 298.15 K (Hartree): -476.200197
Free energy at 298.15 K (Hartree): -476.244401
Heat capacity at 298.15 K (cal/mol K): 32.856
Atomization energy at 0 K (kcal/mol): -1691.8841182191
Atomization energy at 298.15 K (kcal/mol): -1702.255586971
Atomization enthalpy at 298.15 K (kcal/mol): -1712.331498984
Atomization free energy at 298.15 K (kcal/mol): -1570.01496782