Molecule SMILES: c1c[nH]nc1C#N
Rotational constants A, B, C (GHz): 9.40373, 2.01241, 1.65766
Dipole moment mu (Debye): 6.3841
Isotropic polarizability alpha (Bohr^3): 54.8
HOMO energy (Hartree): -0.2731
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 669.9655
Zero-point vibrational energy (Hartree): 0.070062
Internal energy at 0 K (Hartree): -318.391203
Internal energy at 298.15 K (Hartree): -318.385899
Enthalpy at 298.15 K (Hartree): -318.384955
Free energy at 298.15 K (Hartree): -318.420308
Heat capacity at 298.15 K (cal/mol K): 19.142
Atomization energy at 0 K (kcal/mol): -1099.215672917
Atomization energy at 298.15 K (kcal/mol): -1104.775402657
Atomization enthalpy at 298.15 K (kcal/mol): -1110.108601648
Atomization free energy at 298.15 K (kcal/mol): -1032.608730112