Molecule SMILES: c1c(oc(n1)C=O)C#N
Rotational constants A, B, C (GHz): 6.34999, 0.93228, 0.81293
Dipole moment mu (Debye): 0.0961
Isotropic polarizability alpha (Bohr^3): 71.69
HOMO energy (Hartree): -0.2895
LUMO energy (Hartree): -0.1117
HOMO-LUMO gap (Hartree): 0.1778
Electronic spatial extent r2 (Bohr^2): 1258.1343
Zero-point vibrational energy (Hartree): 0.066224
Internal energy at 0 K (Hartree): -451.586993
Internal energy at 298.15 K (Hartree): -451.579815
Enthalpy at 298.15 K (Hartree): -451.578871
Free energy at 298.15 K (Hartree): -451.619252
Heat capacity at 298.15 K (cal/mol K): 24.838
Atomization energy at 0 K (kcal/mol): -1289.9746438631
Atomization energy at 298.15 K (kcal/mol): -1295.2476019901
Atomization enthalpy at 298.15 K (kcal/mol): -1301.172541968
Atomization free energy at 298.15 K (kcal/mol): -1213.574168095