Molecule SMILES: c1c(c(on1)C#N)N
Rotational constants A, B, C (GHz): 3.58703, 2.01029, 1.28973
Dipole moment mu (Debye): 5.2248
Isotropic polarizability alpha (Bohr^3): 61.82
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0601
HOMO-LUMO gap (Hartree): 0.1828
Electronic spatial extent r2 (Bohr^2): 843.1489
Zero-point vibrational energy (Hartree): 0.073552
Internal energy at 0 K (Hartree): -393.57846
Internal energy at 298.15 K (Hartree): -393.571822
Enthalpy at 298.15 K (Hartree): -393.570878
Free energy at 298.15 K (Hartree): -393.609334
Heat capacity at 298.15 K (cal/mol K): 24.145
Atomization energy at 0 K (kcal/mol): -1176.197222019
Atomization energy at 298.15 K (kcal/mol): -1181.808407497
Atomization enthalpy at 298.15 K (kcal/mol): -1187.733974984
Atomization free energy at 298.15 K (kcal/mol): -1101.317200558