Molecule SMILES: OCC(CNC=O)C#N
Rotational constants A, B, C (GHz): 2.5168, 0.9606, 0.79445
Dipole moment mu (Debye): 3.0489
Isotropic polarizability alpha (Bohr^3): 69.65
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1434.5926
Zero-point vibrational energy (Hartree): 0.135219
Internal energy at 0 K (Hartree): -455.17721
Internal energy at 298.15 K (Hartree): -455.167273
Enthalpy at 298.15 K (Hartree): -455.166329
Free energy at 298.15 K (Hartree): -455.213662
Heat capacity at 298.15 K (cal/mol K): 33.907
Atomization energy at 0 K (kcal/mol): -1659.313263574
Atomization energy at 298.15 K (kcal/mol): -1668.186240834
Atomization enthalpy at 298.15 K (kcal/mol): -1677.669156842
Atomization free energy at 298.15 K (kcal/mol): -1545.431047727