Molecule SMILES: C1C=Cc2c1n[nH]c2N
Rotational constants A, B, C (GHz): 3.3707, 1.58206, 1.0862
Dipole moment mu (Debye): 2.9634
Isotropic polarizability alpha (Bohr^3): 79.65
HOMO energy (Hartree): -0.1877
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.1967
Electronic spatial extent r2 (Bohr^2): 1058.2015
Zero-point vibrational energy (Hartree): 0.127734
Internal energy at 0 K (Hartree): -396.952
Internal energy at 298.15 K (Hartree): -396.944597
Enthalpy at 298.15 K (Hartree): -396.943653
Free energy at 298.15 K (Hartree): -396.98356
Heat capacity at 298.15 K (cal/mol K): 28.999
Atomization energy at 0 K (kcal/mol): -1642.739495866
Atomization energy at 298.15 K (kcal/mol): -1652.314655697
Atomization enthalpy at 298.15 K (kcal/mol): -1661.2045757
Atomization free energy at 298.15 K (kcal/mol): -1532.676927302