Molecule SMILES: c1c(con1)OCC#N
Rotational constants A, B, C (GHz): 7.62676, 0.76629, 0.69941
Dipole moment mu (Debye): 2.1045
Isotropic polarizability alpha (Bohr^3): 65.01
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1457.3402
Zero-point vibrational energy (Hartree): 0.089218
Internal energy at 0 K (Hartree): -452.719512
Internal energy at 298.15 K (Hartree): -452.711866
Enthalpy at 298.15 K (Hartree): -452.710921
Free energy at 298.15 K (Hartree): -452.752882
Heat capacity at 298.15 K (cal/mol K): 26.669
Atomization energy at 0 K (kcal/mol): -1372.7888891201
Atomization energy at 298.15 K (kcal/mol): -1379.545278523
Atomization enthalpy at 298.15 K (kcal/mol): -1386.655583002
Atomization free energy at 298.15 K (kcal/mol): -1283.714614079