Molecule SMILES: CC1=CC2C3C4C2C1N34
Rotational constants A, B, C (GHz): 3.80539, 1.66522, 1.47259
Dipole moment mu (Debye): 1.4721
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 939.9899
Zero-point vibrational energy (Hartree): 0.149836
Internal energy at 0 K (Hartree): -364.754611
Internal energy at 298.15 K (Hartree): -364.748029
Enthalpy at 298.15 K (Hartree): -364.747085
Free energy at 298.15 K (Hartree): -364.78526
Heat capacity at 298.15 K (cal/mol K): 27.491
Atomization energy at 0 K (kcal/mol): -1816.0844645531
Atomization energy at 298.15 K (kcal/mol): -1827.9531697791
Atomization enthalpy at 298.15 K (kcal/mol): -1838.029081792
Atomization free energy at 298.15 K (kcal/mol): -1692.6954873561