Molecule SMILES: c1c[nH]c(c1O)CC#N
Rotational constants A, B, C (GHz): 3.07512, 1.20683, 0.90203
Dipole moment mu (Debye): 3.5067
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.2012
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1217.191
Zero-point vibrational energy (Hartree): 0.11333
Internal energy at 0 K (Hartree): -416.853359
Internal energy at 298.15 K (Hartree): -416.844853
Enthalpy at 298.15 K (Hartree): -416.843909
Free energy at 298.15 K (Hartree): -416.88742
Heat capacity at 298.15 K (cal/mol K): 30.745
Atomization energy at 0 K (kcal/mol): -1593.1123190921
Atomization energy at 298.15 K (kcal/mol): -1601.1067837521
Atomization enthalpy at 298.15 K (kcal/mol): -1609.40370775
Atomization free energy at 298.15 K (kcal/mol): -1491.3567146701