Molecule SMILES: OCCNC(C=O)C#N
Rotational constants A, B, C (GHz): 2.28649, 0.93063, 0.6888
Dipole moment mu (Debye): 4.4171
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.0551
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 1564.6229
Zero-point vibrational energy (Hartree): 0.133767
Internal energy at 0 K (Hartree): -455.135025
Internal energy at 298.15 K (Hartree): -455.124855
Enthalpy at 298.15 K (Hartree): -455.123911
Free energy at 298.15 K (Hartree): -455.172033
Heat capacity at 298.15 K (cal/mol K): 34.183
Atomization energy at 0 K (kcal/mol): -1632.841796409
Atomization energy at 298.15 K (kcal/mol): -1641.568564072
Atomization enthalpy at 298.15 K (kcal/mol): -1651.05148008
Atomization free energy at 298.15 K (kcal/mol): -1519.308475566