Molecule SMILES: COCC(O)C(N)C#N
Rotational constants A, B, C (GHz): 3.68404, 0.81158, 0.69182
Dipole moment mu (Debye): 5.0024
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2694
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 1605.0536
Zero-point vibrational energy (Hartree): 0.157757
Internal energy at 0 K (Hartree): -456.33161
Internal energy at 298.15 K (Hartree): -456.321039
Enthalpy at 298.15 K (Hartree): -456.320095
Free energy at 298.15 K (Hartree): -456.367818
Heat capacity at 298.15 K (cal/mol K): 36.856
Atomization energy at 0 K (kcal/mol): -1755.8580332601
Atomization energy at 298.15 K (kcal/mol): -1766.110275302
Atomization enthalpy at 298.15 K (kcal/mol): -1776.77918332
Atomization free energy at 298.15 K (kcal/mol): -1628.451743445