Molecule SMILES: Cc1c(oc(n1)C#N)C
Rotational constants A, B, C (GHz): 3.49119, 1.1616, 0.88114
Dipole moment mu (Debye): 5.645
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0565
HOMO-LUMO gap (Hartree): 0.1938
Electronic spatial extent r2 (Bohr^2): 1263.6007
Zero-point vibrational energy (Hartree): 0.112076
Internal energy at 0 K (Hartree): -416.867288
Internal energy at 298.15 K (Hartree): -416.858659
Enthalpy at 298.15 K (Hartree): -416.857715
Free energy at 298.15 K (Hartree): -416.901
Heat capacity at 298.15 K (cal/mol K): 30.185
Atomization energy at 0 K (kcal/mol): -1601.852891953
Atomization energy at 298.15 K (kcal/mol): -1609.770173006
Atomization enthalpy at 298.15 K (kcal/mol): -1618.067097004
Atomization free energy at 298.15 K (kcal/mol): -1499.87828689