Molecule SMILES: CC1=C(O)NN=CC1=N
Rotational constants A, B, C (GHz): 2.29193, 1.88549, 1.04104
Dipole moment mu (Debye): 2.9742
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.1996
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.1726
Electronic spatial extent r2 (Bohr^2): 1087.1071
Zero-point vibrational energy (Hartree): 0.125319
Internal energy at 0 K (Hartree): -434.083674
Internal energy at 298.15 K (Hartree): -434.07517
Enthalpy at 298.15 K (Hartree): -434.074226
Free energy at 298.15 K (Hartree): -434.117761
Heat capacity at 298.15 K (cal/mol K): 31.328
Atomization energy at 0 K (kcal/mol): -1588.690263169
Atomization energy at 298.15 K (kcal/mol): -1597.573908082
Atomization enthalpy at 298.15 K (kcal/mol): -1606.463828085
Atomization free energy at 298.15 K (kcal/mol): -1479.957386176