Molecule SMILES: N1C2=CC3N=C1C1C3C21
Rotational constants A, B, C (GHz): 3.10817, 2.93755, 2.17005
Dipole moment mu (Debye): 3.0636
Isotropic polarizability alpha (Bohr^3): 68.48
HOMO energy (Hartree): -0.2036
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 689.1304
Zero-point vibrational energy (Hartree): 0.116063
Internal energy at 0 K (Hartree): -379.523822
Internal energy at 298.15 K (Hartree): -379.518746
Enthalpy at 298.15 K (Hartree): -379.517801
Free energy at 298.15 K (Hartree): -379.552756
Heat capacity at 298.15 K (cal/mol K): 22.989
Atomization energy at 0 K (kcal/mol): -1523.000738522
Atomization energy at 298.15 K (kcal/mol): -1533.148186561
Atomization enthalpy at 298.15 K (kcal/mol): -1541.44448305
Atomization free energy at 298.15 K (kcal/mol): -1418.283919129