Molecule SMILES: C1C2C=CC3C=CC2N13
Rotational constants A, B, C (GHz): 2.80758, 2.23313, 1.89998
Dipole moment mu (Debye): 1.3804
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.2037
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 825.2638
Zero-point vibrational energy (Hartree): 0.15184
Internal energy at 0 K (Hartree): -364.776869
Internal energy at 298.15 K (Hartree): -364.770959
Enthalpy at 298.15 K (Hartree): -364.770015
Free energy at 298.15 K (Hartree): -364.806569
Heat capacity at 298.15 K (cal/mol K): 26.318
Atomization energy at 0 K (kcal/mol): -1830.051559875
Atomization energy at 298.15 K (kcal/mol): -1842.3419511491
Atomization enthalpy at 298.15 K (kcal/mol): -1852.417863162
Atomization free energy at 298.15 K (kcal/mol): -1706.0670766371