Molecule SMILES: Cc1c(cno1)C#N
Rotational constants A, B, C (GHz): 3.58884, 1.9209, 1.26103
Dipole moment mu (Debye): 2.1321
Isotropic polarizability alpha (Bohr^3): 63.02
HOMO energy (Hartree): -0.2763
LUMO energy (Hartree): -0.0469
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 877.3367
Zero-point vibrational energy (Hartree): 0.084328
Internal energy at 0 K (Hartree): -377.541508
Internal energy at 298.15 K (Hartree): -377.534567
Enthalpy at 298.15 K (Hartree): -377.533622
Free energy at 298.15 K (Hartree): -377.57312
Heat capacity at 298.15 K (cal/mol K): 24.268
Atomization energy at 0 K (kcal/mol): -1301.613680795
Atomization energy at 298.15 K (kcal/mol): -1307.923911299
Atomization enthalpy at 298.15 K (kcal/mol): -1314.441847282
Atomization free energy at 298.15 K (kcal/mol): -1220.8193870091