Molecule SMILES: Cc1c(c[nH]c1O)C#N
Rotational constants A, B, C (GHz): 3.25444, 1.27284, 0.92021
Dipole moment mu (Debye): 5.5947
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.208
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1182.9867
Zero-point vibrational energy (Hartree): 0.112859
Internal energy at 0 K (Hartree): -416.868259
Internal energy at 298.15 K (Hartree): -416.859384
Enthalpy at 298.15 K (Hartree): -416.85844
Free energy at 298.15 K (Hartree): -416.902419
Heat capacity at 298.15 K (cal/mol K): 31.622
Atomization energy at 0 K (kcal/mol): -1602.4622031921
Atomization energy at 298.15 K (kcal/mol): -1610.225117031
Atomization enthalpy at 298.15 K (kcal/mol): -1618.522041029
Atomization free energy at 298.15 K (kcal/mol): -1500.7687221611