Molecule SMILES: OC1=CC(=N)NN=C1
Rotational constants A, B, C (GHz): 3.94702, 1.90455, 1.28466
Dipole moment mu (Debye): 3.4887
Isotropic polarizability alpha (Bohr^3): 66.0
HOMO energy (Hartree): -0.2072
LUMO energy (Hartree): -0.0483
HOMO-LUMO gap (Hartree): 0.1589
Electronic spatial extent r2 (Bohr^2): 869.1387
Zero-point vibrational energy (Hartree): 0.097719
Internal energy at 0 K (Hartree): -394.790343
Internal energy at 298.15 K (Hartree): -394.783767
Enthalpy at 298.15 K (Hartree): -394.782823
Free energy at 298.15 K (Hartree): -394.820915
Heat capacity at 298.15 K (cal/mol K): 25.37
Atomization energy at 0 K (kcal/mol): -1308.813091552
Atomization energy at 298.15 K (kcal/mol): -1316.240288076
Atomization enthalpy at 298.15 K (kcal/mol): -1323.351847573
Atomization free energy at 298.15 K (kcal/mol): -1220.3726006011