Molecule SMILES: Cc1c(non1)C#N
Rotational constants A, B, C (GHz): 3.56577, 1.98736, 1.28631
Dipole moment mu (Debye): 2.9457
Isotropic polarizability alpha (Bohr^3): 58.53
HOMO energy (Hartree): -0.3207
LUMO energy (Hartree): -0.0869
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 851.6871
Zero-point vibrational energy (Hartree): 0.072021
Internal energy at 0 K (Hartree): -393.555885
Internal energy at 298.15 K (Hartree): -393.549089
Enthalpy at 298.15 K (Hartree): -393.548145
Free energy at 298.15 K (Hartree): -393.587344
Heat capacity at 298.15 K (cal/mol K): 23.486
Atomization energy at 0 K (kcal/mol): -1162.031206344
Atomization energy at 298.15 K (kcal/mol): -1167.5432454
Atomization enthalpy at 298.15 K (kcal/mol): -1173.468812887
Atomization free energy at 298.15 K (kcal/mol): -1087.518277648