Molecule SMILES: C1OC2=NCCOCC12
Rotational constants A, B, C (GHz): 2.83885, 1.65452, 1.13988
Dipole moment mu (Debye): 3.4363
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1060.8646
Zero-point vibrational energy (Hartree): 0.150332
Internal energy at 0 K (Hartree): -439.068529
Internal energy at 298.15 K (Hartree): -439.061083
Enthalpy at 298.15 K (Hartree): -439.060139
Free energy at 298.15 K (Hartree): -439.100602
Heat capacity at 298.15 K (cal/mol K): 28.581
Atomization energy at 0 K (kcal/mol): -1739.7191292891
Atomization energy at 298.15 K (kcal/mol): -1751.044411721
Atomization enthalpy at 298.15 K (kcal/mol): -1761.120323734
Atomization free energy at 298.15 K (kcal/mol): -1616.711677564