Molecule SMILES: O=C1CC2=C(N1)ON=N2
Rotational constants A, B, C (GHz): 3.2586, 1.29391, 0.93154
Dipole moment mu (Debye): 1.5694
Isotropic polarizability alpha (Bohr^3): 69.09
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0801
HOMO-LUMO gap (Hartree): 0.1692
Electronic spatial extent r2 (Bohr^2): 1118.5272
Zero-point vibrational energy (Hartree): 0.078176
Internal energy at 0 K (Hartree): -468.857899
Internal energy at 298.15 K (Hartree): -468.850495
Enthalpy at 298.15 K (Hartree): -468.849551
Free energy at 298.15 K (Hartree): -468.890362
Heat capacity at 298.15 K (cal/mol K): 26.511
Atomization energy at 0 K (kcal/mol): -1311.023805759
Atomization energy at 298.15 K (kcal/mol): -1317.042872087
Atomization enthalpy at 298.15 K (kcal/mol): -1323.56080807
Atomization free energy at 298.15 K (kcal/mol): -1227.7577540221