Molecule SMILES: Cc1c(onc1O)C#N
Rotational constants A, B, C (GHz): 3.33787, 1.30661, 0.94452
Dipole moment mu (Debye): 4.1749
Isotropic polarizability alpha (Bohr^3): 68.88
HOMO energy (Hartree): -0.2765
LUMO energy (Hartree): -0.0649
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1133.974
Zero-point vibrational energy (Hartree): 0.088989
Internal energy at 0 K (Hartree): -452.758318
Internal energy at 298.15 K (Hartree): -452.750296
Enthalpy at 298.15 K (Hartree): -452.749352
Free energy at 298.15 K (Hartree): -452.791208
Heat capacity at 298.15 K (cal/mol K): 28.593
Atomization energy at 0 K (kcal/mol): -1397.140003374
Atomization energy at 298.15 K (kcal/mol): -1403.660449393
Atomization enthalpy at 298.15 K (kcal/mol): -1410.771381381
Atomization free energy at 298.15 K (kcal/mol): -1307.764524013