Molecule SMILES: COCC(O)(CO)C#N
Rotational constants A, B, C (GHz): 2.26978, 1.17655, 1.0393
Dipole moment mu (Debye): 1.9469
Isotropic polarizability alpha (Bohr^3): 68.25
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 1255.6204
Zero-point vibrational energy (Hartree): 0.144874
Internal energy at 0 K (Hartree): -476.209494
Internal energy at 298.15 K (Hartree): -476.19911
Enthalpy at 298.15 K (Hartree): -476.198166
Free energy at 298.15 K (Hartree): -476.245339
Heat capacity at 298.15 K (cal/mol K): 36.267
Atomization energy at 0 K (kcal/mol): -1691.5000827111
Atomization energy at 298.15 K (kcal/mol): -1700.9811161921
Atomization enthalpy at 298.15 K (kcal/mol): -1711.0570282051
Atomization free energy at 298.15 K (kcal/mol): -1570.603571262