Molecule SMILES: OCC(O)C1COC=N1
Rotational constants A, B, C (GHz): 4.14116, 0.94486, 0.91741
Dipole moment mu (Debye): 2.4419
Isotropic polarizability alpha (Bohr^3): 68.08
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1301.6947
Zero-point vibrational energy (Hartree): 0.148757
Internal energy at 0 K (Hartree): -476.226264
Internal energy at 298.15 K (Hartree): -476.217666
Enthalpy at 298.15 K (Hartree): -476.216721
Free energy at 298.15 K (Hartree): -476.260103
Heat capacity at 298.15 K (cal/mol K): 31.563
Atomization energy at 0 K (kcal/mol): -1702.0234086411
Atomization energy at 298.15 K (kcal/mol): -1712.625173196
Atomization enthalpy at 298.15 K (kcal/mol): -1722.7004577
Atomization free energy at 298.15 K (kcal/mol): -1579.868114138