Molecule SMILES: c1c(cn(n1)CC#N)O
Rotational constants A, B, C (GHz): 4.08687, 0.97589, 0.86027
Dipole moment mu (Debye): 3.4469
Isotropic polarizability alpha (Bohr^3): 69.14
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1281.3856
Zero-point vibrational energy (Hartree): 0.101882
Internal energy at 0 K (Hartree): -432.880894
Internal energy at 298.15 K (Hartree): -432.872804
Enthalpy at 298.15 K (Hartree): -432.87186
Free energy at 298.15 K (Hartree): -432.915009
Heat capacity at 298.15 K (cal/mol K): 28.739
Atomization energy at 0 K (kcal/mol): -1461.7866080631
Atomization energy at 298.15 K (kcal/mol): -1469.152936214
Atomization enthalpy at 298.15 K (kcal/mol): -1476.8568642071
Atomization free energy at 298.15 K (kcal/mol): -1366.442263094