Molecule SMILES: c1c(onn1)C#N
Rotational constants A, B, C (GHz): 10.27057, 2.02881, 1.69415
Dipole moment mu (Debye): 1.8736
Isotropic polarizability alpha (Bohr^3): 48.91
HOMO energy (Hartree): -0.3112
LUMO energy (Hartree): -0.0993
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 633.6225
Zero-point vibrational energy (Hartree): 0.044061
Internal energy at 0 K (Hartree): -354.272548
Internal energy at 298.15 K (Hartree): -354.26739
Enthalpy at 298.15 K (Hartree): -354.266446
Free energy at 298.15 K (Hartree): -354.301614
Heat capacity at 298.15 K (cal/mol K): 17.733
Atomization energy at 0 K (kcal/mol): -888.425359673
Atomization energy at 298.15 K (kcal/mol): -892.29897273
Atomization enthalpy at 298.15 K (kcal/mol): -896.446179711
Atomization free energy at 298.15 K (kcal/mol): -834.908882117