Molecule SMILES: Cc1c(cno1)CC#N
Rotational constants A, B, C (GHz): 3.14737, 1.23314, 0.9506
Dipole moment mu (Debye): 2.7219
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 1179.048
Zero-point vibrational energy (Hartree): 0.112524
Internal energy at 0 K (Hartree): -416.824619
Internal energy at 298.15 K (Hartree): -416.816233
Enthalpy at 298.15 K (Hartree): -416.815288
Free energy at 298.15 K (Hartree): -416.858911
Heat capacity at 298.15 K (cal/mol K): 29.251
Atomization energy at 0 K (kcal/mol): -1575.077710432
Atomization energy at 298.15 K (kcal/mol): -1583.1474761721
Atomization enthalpy at 298.15 K (kcal/mol): -1591.4437726611
Atomization free energy at 298.15 K (kcal/mol): -1473.467060589