Molecule SMILES: c1coc(n1)OCC#N
Rotational constants A, B, C (GHz): 7.60649, 0.82071, 0.74422
Dipole moment mu (Debye): 3.9249
Isotropic polarizability alpha (Bohr^3): 64.96
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1396.0337
Zero-point vibrational energy (Hartree): 0.09002
Internal energy at 0 K (Hartree): -452.7712
Internal energy at 298.15 K (Hartree): -452.763614
Enthalpy at 298.15 K (Hartree): -452.76267
Free energy at 298.15 K (Hartree): -452.804598
Heat capacity at 298.15 K (cal/mol K): 26.397
Atomization energy at 0 K (kcal/mol): -1405.223574312
Atomization energy at 298.15 K (kcal/mol): -1412.017614255
Atomization enthalpy at 298.15 K (kcal/mol): -1419.128546243
Atomization free energy at 298.15 K (kcal/mol): -1316.166869523