Molecule SMILES: CC(OCC(N)=O)C#N
Rotational constants A, B, C (GHz): 3.9634, 0.80475, 0.79089
Dipole moment mu (Debye): 1.4577
Isotropic polarizability alpha (Bohr^3): 69.61
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1455.3736
Zero-point vibrational energy (Hartree): 0.133915
Internal energy at 0 K (Hartree): -455.177949
Internal energy at 298.15 K (Hartree): -455.167967
Enthalpy at 298.15 K (Hartree): -455.167023
Free energy at 298.15 K (Hartree): -455.214211
Heat capacity at 298.15 K (cal/mol K): 34.911
Atomization energy at 0 K (kcal/mol): -1659.7769927251
Atomization energy at 298.15 K (kcal/mol): -1668.62173208
Atomization enthalpy at 298.15 K (kcal/mol): -1678.104648088
Atomization free energy at 298.15 K (kcal/mol): -1545.7755501681