Molecule SMILES: c1c[nH]cc1OCC#N
Rotational constants A, B, C (GHz): 7.24619, 0.77444, 0.70276
Dipole moment mu (Debye): 5.9763
Isotropic polarizability alpha (Bohr^3): 73.06
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1491.62
Zero-point vibrational energy (Hartree): 0.113516
Internal energy at 0 K (Hartree): -416.832792
Internal energy at 298.15 K (Hartree): -416.824665
Enthalpy at 298.15 K (Hartree): -416.823721
Free energy at 298.15 K (Hartree): -416.866339
Heat capacity at 298.15 K (cal/mol K): 29.439
Atomization energy at 0 K (kcal/mol): -1580.206341489
Atomization energy at 298.15 K (kcal/mol): -1588.43863206
Atomization enthalpy at 298.15 K (kcal/mol): -1596.735556058
Atomization free energy at 298.15 K (kcal/mol): -1478.128197441