Molecule SMILES: CC1OC2=C(O1)C=NN2
Rotational constants A, B, C (GHz): 4.83847, 1.3148, 1.07123
Dipole moment mu (Debye): 2.7095
Isotropic polarizability alpha (Bohr^3): 67.22
HOMO energy (Hartree): -0.1934
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1072.43
Zero-point vibrational energy (Hartree): 0.114369
Internal energy at 0 K (Hartree): -453.932181
Internal energy at 298.15 K (Hartree): -453.924894
Enthalpy at 298.15 K (Hartree): -453.92395
Free energy at 298.15 K (Hartree): -453.964025
Heat capacity at 298.15 K (cal/mol K): 27.638
Atomization energy at 0 K (kcal/mol): -1505.8979807271
Atomization energy at 298.15 K (kcal/mol): -1514.656751349
Atomization enthalpy at 298.15 K (kcal/mol): -1522.953675347
Atomization free energy at 298.15 K (kcal/mol): -1402.4951651801