Molecule SMILES: C1C=Cc2c1[nH]nc2N
Rotational constants A, B, C (GHz): 3.38917, 1.57396, 1.08366
Dipole moment mu (Debye): 1.9043
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.1896
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.1925
Electronic spatial extent r2 (Bohr^2): 1059.8174
Zero-point vibrational energy (Hartree): 0.128055
Internal energy at 0 K (Hartree): -396.952259
Internal energy at 298.15 K (Hartree): -396.945026
Enthalpy at 298.15 K (Hartree): -396.944082
Free energy at 298.15 K (Hartree): -396.983537
Heat capacity at 298.15 K (cal/mol K): 28.825
Atomization energy at 0 K (kcal/mol): -1642.902020697
Atomization energy at 298.15 K (kcal/mol): -1652.583857058
Atomization enthalpy at 298.15 K (kcal/mol): -1661.473777061
Atomization free energy at 298.15 K (kcal/mol): -1532.662494595