Molecule SMILES: Cc1nc(no1)CC#N
Rotational constants A, B, C (GHz): 4.08176, 0.99108, 0.86266
Dipole moment mu (Debye): 4.0762
Isotropic polarizability alpha (Bohr^3): 67.76
HOMO energy (Hartree): -0.2996
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1298.4693
Zero-point vibrational energy (Hartree): 0.100861
Internal energy at 0 K (Hartree): -432.894383
Internal energy at 298.15 K (Hartree): -432.88613
Enthalpy at 298.15 K (Hartree): -432.885186
Free energy at 298.15 K (Hartree): -432.928702
Heat capacity at 298.15 K (cal/mol K): 28.232
Atomization energy at 0 K (kcal/mol): -1470.251076964
Atomization energy at 298.15 K (kcal/mol): -1477.515121148
Atomization enthalpy at 298.15 K (kcal/mol): -1485.219049141
Atomization free energy at 298.15 K (kcal/mol): -1375.034743831