Molecule SMILES: Cc1c([nH]nc1O)C#N
Rotational constants A, B, C (GHz): 3.3196, 1.29114, 0.93496
Dipole moment mu (Debye): 2.8151
Isotropic polarizability alpha (Bohr^3): 72.57
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0407
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 1154.8582
Zero-point vibrational energy (Hartree): 0.101853
Internal energy at 0 K (Hartree): -432.911676
Internal energy at 298.15 K (Hartree): -432.903265
Enthalpy at 298.15 K (Hartree): -432.90232
Free energy at 298.15 K (Hartree): -432.944977
Heat capacity at 298.15 K (cal/mol K): 30.034
Atomization energy at 0 K (kcal/mol): -1481.102590101
Atomization energy at 298.15 K (kcal/mol): -1488.267487863
Atomization enthalpy at 298.15 K (kcal/mol): -1495.970788347
Atomization free energy at 298.15 K (kcal/mol): -1385.247452806