Molecule SMILES: C1C=Cc2n1nnc2N
Rotational constants A, B, C (GHz): 3.54432, 1.62327, 1.12308
Dipole moment mu (Debye): 4.3066
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.1988
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.1668
Electronic spatial extent r2 (Bohr^2): 1017.1294
Zero-point vibrational energy (Hartree): 0.116094
Internal energy at 0 K (Hartree): -412.991113
Internal energy at 298.15 K (Hartree): -412.984175
Enthalpy at 298.15 K (Hartree): -412.98323
Free energy at 298.15 K (Hartree): -413.02232
Heat capacity at 298.15 K (cal/mol K): 26.967
Atomization energy at 0 K (kcal/mol): -1518.679084039
Atomization energy at 298.15 K (kcal/mol): -1527.656855302
Atomization enthalpy at 298.15 K (kcal/mol): -1535.953151791
Atomization free energy at 298.15 K (kcal/mol): -1414.772378765