Molecule SMILES: CCc1c(cno1)C#N
Rotational constants A, B, C (GHz): 2.07642, 1.5975, 0.95432
Dipole moment mu (Debye): 2.3207
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1188.0259
Zero-point vibrational energy (Hartree): 0.113123
Internal energy at 0 K (Hartree): -416.829651
Internal energy at 298.15 K (Hartree): -416.821461
Enthalpy at 298.15 K (Hartree): -416.820517
Free energy at 298.15 K (Hartree): -416.863428
Heat capacity at 298.15 K (cal/mol K): 29.024
Atomization energy at 0 K (kcal/mol): -1578.2353357201
Atomization energy at 298.15 K (kcal/mol): -1586.4280932241
Atomization enthalpy at 298.15 K (kcal/mol): -1594.725017222
Atomization free energy at 298.15 K (kcal/mol): -1476.3015187421