Molecule SMILES: CN=CNc1cnn[nH]1
Rotational constants A, B, C (GHz): 4.96496, 0.90759, 0.77098
Dipole moment mu (Debye): 6.5855
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1423.5524
Zero-point vibrational energy (Hartree): 0.125346
Internal energy at 0 K (Hartree): -430.23854
Internal energy at 298.15 K (Hartree): -430.229968
Enthalpy at 298.15 K (Hartree): -430.229024
Free energy at 298.15 K (Hartree): -430.272329
Heat capacity at 298.15 K (cal/mol K): 30.521
Atomization energy at 0 K (kcal/mol): -1524.994962124
Atomization energy at 298.15 K (kcal/mol): -1533.835308916
Atomization enthalpy at 298.15 K (kcal/mol): -1542.725228919
Atomization free energy at 298.15 K (kcal/mol): -1415.714897283