Molecule SMILES: N=C1CC(=CCO1)C#N
Rotational constants A, B, C (GHz): 3.31735, 1.18028, 0.89334
Dipole moment mu (Debye): 4.308
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): -0.0581
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1219.7201
Zero-point vibrational energy (Hartree): 0.113713
Internal energy at 0 K (Hartree): -416.839303
Internal energy at 298.15 K (Hartree): -416.831276
Enthalpy at 298.15 K (Hartree): -416.830332
Free energy at 298.15 K (Hartree): -416.873151
Heat capacity at 298.15 K (cal/mol K): 28.697
Atomization energy at 0 K (kcal/mol): -1584.292052588
Atomization energy at 298.15 K (kcal/mol): -1592.5870940591
Atomization enthalpy at 298.15 K (kcal/mol): -1600.884018057
Atomization free energy at 298.15 K (kcal/mol): -1482.402788749