Molecule SMILES: c1conc1N
Rotational constants A, B, C (GHz): 9.39312, 3.67878, 2.65177
Dipole moment mu (Debye): 3.1792
Isotropic polarizability alpha (Bohr^3): 44.1
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 457.8147
Zero-point vibrational energy (Hartree): 0.07509
Internal energy at 0 K (Hartree): -301.341304
Internal energy at 298.15 K (Hartree): -301.336451
Enthalpy at 298.15 K (Hartree): -301.335506
Free energy at 298.15 K (Hartree): -301.36923
Heat capacity at 298.15 K (cal/mol K): 17.997
Atomization energy at 0 K (kcal/mol): -983.679970855
Atomization energy at 298.15 K (kcal/mol): -989.522079645
Atomization enthalpy at 298.15 K (kcal/mol): -994.855278636
Atomization free energy at 298.15 K (kcal/mol): -918.826915705