Molecule SMILES: C1NC1C1=CC=CC=C1
Rotational constants A, B, C (GHz): 4.31548, 1.1121, 0.94379
Dipole moment mu (Debye): 1.589
Isotropic polarizability alpha (Bohr^3): 87.03
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1248.1152
Zero-point vibrational energy (Hartree): 0.151255
Internal energy at 0 K (Hartree): -364.853058
Internal energy at 298.15 K (Hartree): -364.845748
Enthalpy at 298.15 K (Hartree): -364.844803
Free energy at 298.15 K (Hartree): -364.885259
Heat capacity at 298.15 K (cal/mol K): 28.724
Atomization energy at 0 K (kcal/mol): -1877.860843076
Atomization energy at 298.15 K (kcal/mol): -1889.2727217501
Atomization enthalpy at 298.15 K (kcal/mol): -1899.348006254
Atomization free energy at 298.15 K (kcal/mol): -1755.445759847