Molecule SMILES: COCC(N)(CO)C#N
Rotational constants A, B, C (GHz): 2.59689, 1.03063, 0.8902
Dipole moment mu (Debye): 4.9982
Isotropic polarizability alpha (Bohr^3): 72.73
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2881
Electronic spatial extent r2 (Bohr^2): 1385.0827
Zero-point vibrational energy (Hartree): 0.156754
Internal energy at 0 K (Hartree): -456.325396
Internal energy at 298.15 K (Hartree): -456.314495
Enthalpy at 298.15 K (Hartree): -456.31355
Free energy at 298.15 K (Hartree): -456.361852
Heat capacity at 298.15 K (cal/mol K): 37.67
Atomization energy at 0 K (kcal/mol): -1751.9586923341
Atomization energy at 298.15 K (kcal/mol): -1762.003856406
Atomization enthalpy at 298.15 K (kcal/mol): -1772.672136915
Atomization free energy at 298.15 K (kcal/mol): -1624.708024751