Molecule SMILES: CC1=CC2C3C2N2C3C12
Rotational constants A, B, C (GHz): 3.51014, 1.73105, 1.38569
Dipole moment mu (Debye): 1.4416
Isotropic polarizability alpha (Bohr^3): 80.25
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 962.3338
Zero-point vibrational energy (Hartree): 0.149499
Internal energy at 0 K (Hartree): -364.756114
Internal energy at 298.15 K (Hartree): -364.749351
Enthalpy at 298.15 K (Hartree): -364.748407
Free energy at 298.15 K (Hartree): -364.78689
Heat capacity at 298.15 K (cal/mol K): 28.31
Atomization energy at 0 K (kcal/mol): -1817.0276105801
Atomization energy at 298.15 K (kcal/mol): -1828.7827366771
Atomization enthalpy at 298.15 K (kcal/mol): -1838.85864869
Atomization free energy at 298.15 K (kcal/mol): -1693.7183270261