Molecule SMILES: c1cc([nH]c1CC#N)O
Rotational constants A, B, C (GHz): 3.55085, 1.03154, 0.84042
Dipole moment mu (Debye): 3.7177
Isotropic polarizability alpha (Bohr^3): 72.97
HOMO energy (Hartree): -0.1956
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1300.5759
Zero-point vibrational energy (Hartree): 0.11339
Internal energy at 0 K (Hartree): -416.855978
Internal energy at 298.15 K (Hartree): -416.847589
Enthalpy at 298.15 K (Hartree): -416.846645
Free energy at 298.15 K (Hartree): -416.889802
Heat capacity at 298.15 K (cal/mol K): 30.648
Atomization energy at 0 K (kcal/mol): -1594.7557651631
Atomization energy at 298.15 K (kcal/mol): -1602.8236483761
Atomization enthalpy at 298.15 K (kcal/mol): -1611.120572374
Atomization free energy at 298.15 K (kcal/mol): -1492.851441108