Molecule SMILES: CCNC(=O)OCC#N
Rotational constants A, B, C (GHz): 5.12549, 0.6528, 0.61157
Dipole moment mu (Debye): 3.9834
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1796.8404
Zero-point vibrational energy (Hartree): 0.134541
Internal energy at 0 K (Hartree): -455.197805
Internal energy at 298.15 K (Hartree): -455.187665
Enthalpy at 298.15 K (Hartree): -455.186721
Free energy at 298.15 K (Hartree): -455.236245
Heat capacity at 298.15 K (cal/mol K): 33.759
Atomization energy at 0 K (kcal/mol): -1672.2368114291
Atomization energy at 298.15 K (kcal/mol): -1680.982404362
Atomization enthalpy at 298.15 K (kcal/mol): -1690.46532037
Atomization free energy at 298.15 K (kcal/mol): -1559.602083474