Molecule SMILES: Cc1c(oc(n1)N)C#N
Rotational constants A, B, C (GHz): 2.85711, 1.36146, 0.92787
Dipole moment mu (Debye): 4.9539
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 1180.0104
Zero-point vibrational energy (Hartree): 0.101757
Internal energy at 0 K (Hartree): -432.930364
Internal energy at 298.15 K (Hartree): -432.92211
Enthalpy at 298.15 K (Hartree): -432.921166
Free energy at 298.15 K (Hartree): -432.963226
Heat capacity at 298.15 K (cal/mol K): 29.989
Atomization energy at 0 K (kcal/mol): -1492.829478293
Atomization energy at 298.15 K (kcal/mol): -1500.092894968
Atomization enthalpy at 298.15 K (kcal/mol): -1507.7968229611
Atomization free energy at 298.15 K (kcal/mol): -1396.698864547