Molecule SMILES: CC1C2C1C1=NC=NN21
Rotational constants A, B, C (GHz): 4.77474, 1.28198, 1.18374
Dipole moment mu (Debye): 3.8204
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 1058.9751
Zero-point vibrational energy (Hartree): 0.126734
Internal energy at 0 K (Hartree): -396.8835
Internal energy at 298.15 K (Hartree): -396.87664
Enthalpy at 298.15 K (Hartree): -396.875695
Free energy at 298.15 K (Hartree): -396.914756
Heat capacity at 298.15 K (cal/mol K): 26.567
Atomization energy at 0 K (kcal/mol): -1599.7551293661
Atomization energy at 298.15 K (kcal/mol): -1609.6710265841
Atomization enthalpy at 298.15 K (kcal/mol): -1618.560319078
Atomization free energy at 298.15 K (kcal/mol): -1489.5017980661