Molecule SMILES: N1C2C1C1C=CC3C2N13
Rotational constants A, B, C (GHz): 2.94706, 2.19994, 1.84213
Dipole moment mu (Debye): 2.023
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.2068
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 813.2439
Zero-point vibrational energy (Hartree): 0.140013
Internal energy at 0 K (Hartree): -380.809411
Internal energy at 298.15 K (Hartree): -380.803542
Enthalpy at 298.15 K (Hartree): -380.802598
Free energy at 298.15 K (Hartree): -380.839264
Heat capacity at 298.15 K (cal/mol K): 25.5
Atomization energy at 0 K (kcal/mol): -1701.867786409
Atomization energy at 298.15 K (kcal/mol): -1713.2947252991
Atomization enthalpy at 298.15 K (kcal/mol): -1722.777641307
Atomization free energy at 298.15 K (kcal/mol): -1584.3566860151