Molecule SMILES: CC1=C2C=CC3C2N3C1
Rotational constants A, B, C (GHz): 2.8197, 2.01262, 1.43229
Dipole moment mu (Debye): 1.6599
Isotropic polarizability alpha (Bohr^3): 82.87
HOMO energy (Hartree): -0.1946
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.1712
Electronic spatial extent r2 (Bohr^2): 940.8541
Zero-point vibrational energy (Hartree): 0.148219
Internal energy at 0 K (Hartree): -364.72739
Internal energy at 298.15 K (Hartree): -364.720072
Enthalpy at 298.15 K (Hartree): -364.719128
Free energy at 298.15 K (Hartree): -364.758838
Heat capacity at 298.15 K (cal/mol K): 29.338
Atomization energy at 0 K (kcal/mol): -1799.0030420641
Atomization energy at 298.15 K (kcal/mol): -1810.4099006661
Atomization enthalpy at 298.15 K (kcal/mol): -1820.485812679
Atomization free energy at 298.15 K (kcal/mol): -1676.1154445581