Molecule SMILES: Cc1c(ocn1)CC#N
Rotational constants A, B, C (GHz): 2.92289, 1.20993, 0.95107
Dipole moment mu (Debye): 3.3615
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 1208.9505
Zero-point vibrational energy (Hartree): 0.113098
Internal energy at 0 K (Hartree): -416.86046
Internal energy at 298.15 K (Hartree): -416.852175
Enthalpy at 298.15 K (Hartree): -416.851231
Free energy at 298.15 K (Hartree): -416.894479
Heat capacity at 298.15 K (cal/mol K): 29.064
Atomization energy at 0 K (kcal/mol): -1597.568260501
Atomization energy at 298.15 K (kcal/mol): -1605.70140465
Atomization enthalpy at 298.15 K (kcal/mol): -1613.998328648
Atomization free energy at 298.15 K (kcal/mol): -1495.7863007011