Molecule SMILES: N1C=CC=CC=NC=C1
Rotational constants A, B, C (GHz): 2.81368, 1.77431, 1.16771
Dipole moment mu (Debye): 1.8677
Isotropic polarizability alpha (Bohr^3): 85.74
HOMO energy (Hartree): -0.2018
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.1502
Electronic spatial extent r2 (Bohr^2): 1017.1494
Zero-point vibrational energy (Hartree): 0.138377
Internal energy at 0 K (Hartree): -380.824658
Internal energy at 298.15 K (Hartree): -380.817435
Enthalpy at 298.15 K (Hartree): -380.81649
Free energy at 298.15 K (Hartree): -380.855821
Heat capacity at 298.15 K (cal/mol K): 29.27
Atomization energy at 0 K (kcal/mol): -1711.435416132
Atomization energy at 298.15 K (kcal/mol): -1722.012707836
Atomization enthalpy at 298.15 K (kcal/mol): -1731.494996335
Atomization free energy at 298.15 K (kcal/mol): -1594.746352528