Molecule SMILES: Cc1c[nH]c(c1O)C#N
Rotational constants A, B, C (GHz): 3.35643, 1.27592, 0.92979
Dipole moment mu (Debye): 3.8734
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1189.2282
Zero-point vibrational energy (Hartree): 0.113307
Internal energy at 0 K (Hartree): -416.867235
Internal energy at 298.15 K (Hartree): -416.858562
Enthalpy at 298.15 K (Hartree): -416.857617
Free energy at 298.15 K (Hartree): -416.900679
Heat capacity at 298.15 K (cal/mol K): 31.351
Atomization energy at 0 K (kcal/mol): -1601.819633976
Atomization energy at 298.15 K (kcal/mol): -1609.7093046331
Atomization enthalpy at 298.15 K (kcal/mol): -1618.005601122
Atomization free energy at 298.15 K (kcal/mol): -1499.6768565011