Molecule SMILES: CN=C1NN=CC=N1
Rotational constants A, B, C (GHz): 5.38562, 1.6421, 1.26824
Dipole moment mu (Debye): 2.0446
Isotropic polarizability alpha (Bohr^3): 71.14
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): -0.0771
HOMO-LUMO gap (Hartree): 0.1386
Electronic spatial extent r2 (Bohr^2): 915.7203
Zero-point vibrational energy (Hartree): 0.109094
Internal energy at 0 K (Hartree): -374.900236
Internal energy at 298.15 K (Hartree): -374.893147
Enthalpy at 298.15 K (Hartree): -374.892203
Free energy at 298.15 K (Hartree): -374.932083
Heat capacity at 298.15 K (cal/mol K): 25.243
Atomization energy at 0 K (kcal/mol): -1365.500999594
Atomization energy at 298.15 K (kcal/mol): -1373.494836745
Atomization enthalpy at 298.15 K (kcal/mol): -1381.199392247
Atomization free energy at 298.15 K (kcal/mol): -1271.123018485