Molecule SMILES: CN(CCO)C(=O)C#N
Rotational constants A, B, C (GHz): 2.89947, 1.10899, 0.85563
Dipole moment mu (Debye): 5.0264
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.0635
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 1316.174
Zero-point vibrational energy (Hartree): 0.134867
Internal energy at 0 K (Hartree): -455.16907
Internal energy at 298.15 K (Hartree): -455.159304
Enthalpy at 298.15 K (Hartree): -455.15836
Free energy at 298.15 K (Hartree): -455.204609
Heat capacity at 298.15 K (cal/mol K): 33.797
Atomization energy at 0 K (kcal/mol): -1654.205340314
Atomization energy at 298.15 K (kcal/mol): -1663.185621613
Atomization enthalpy at 298.15 K (kcal/mol): -1672.668537621
Atomization free energy at 298.15 K (kcal/mol): -1539.75020875