Molecule SMILES: CC1C=CC2=NNC=C12
Rotational constants A, B, C (GHz): 3.25412, 1.598, 1.13624
Dipole moment mu (Debye): 2.2849
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 1054.9129
Zero-point vibrational energy (Hartree): 0.139449
Internal energy at 0 K (Hartree): -380.900846
Internal energy at 298.15 K (Hartree): -380.893697
Enthalpy at 298.15 K (Hartree): -380.892753
Free energy at 298.15 K (Hartree): -380.93221
Heat capacity at 298.15 K (cal/mol K): 28.467
Atomization energy at 0 K (kcal/mol): -1759.244071824
Atomization energy at 298.15 K (kcal/mol): -1769.867799194
Atomization enthalpy at 298.15 K (kcal/mol): -1779.350715202
Atomization free energy at 298.15 K (kcal/mol): -1642.6811375291