Molecule SMILES: COCC(O)(CN)C#N
Rotational constants A, B, C (GHz): 2.61515, 1.05999, 0.89993
Dipole moment mu (Debye): 5.3627
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1376.5584
Zero-point vibrational energy (Hartree): 0.157288
Internal energy at 0 K (Hartree): -456.329791
Internal energy at 298.15 K (Hartree): -456.319194
Enthalpy at 298.15 K (Hartree): -456.318249
Free energy at 298.15 K (Hartree): -456.36553
Heat capacity at 298.15 K (cal/mol K): 37.321
Atomization energy at 0 K (kcal/mol): -1754.7165943891
Atomization energy at 298.15 K (kcal/mol): -1764.952521197
Atomization enthalpy at 298.15 K (kcal/mol): -1775.620801706
Atomization free energy at 298.15 K (kcal/mol): -1627.016002853