Molecule SMILES: OC1COC2=C1C=NN2
Rotational constants A, B, C (GHz): 3.16234, 1.59145, 1.14767
Dipole moment mu (Debye): 1.8529
Isotropic polarizability alpha (Bohr^3): 66.5
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1009.6025
Zero-point vibrational energy (Hartree): 0.115683
Internal energy at 0 K (Hartree): -453.944576
Internal energy at 298.15 K (Hartree): -453.937429
Enthalpy at 298.15 K (Hartree): -453.936485
Free energy at 298.15 K (Hartree): -453.976286
Heat capacity at 298.15 K (cal/mol K): 27.364
Atomization energy at 0 K (kcal/mol): -1513.6759547821
Atomization energy at 298.15 K (kcal/mol): -1522.5225766641
Atomization enthalpy at 298.15 K (kcal/mol): -1530.819500662
Atomization free energy at 298.15 K (kcal/mol): -1410.189053029