Molecule SMILES: CNCC(=O)OC=N
Rotational constants A, B, C (GHz): 6.29038, 0.93852, 0.8907
Dipole moment mu (Debye): 1.1452
Isotropic polarizability alpha (Bohr^3): 64.6
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 1298.9944
Zero-point vibrational energy (Hartree): 0.129298
Internal energy at 0 K (Hartree): -417.076141
Internal energy at 298.15 K (Hartree): -417.06719
Enthalpy at 298.15 K (Hartree): -417.066245
Free energy at 298.15 K (Hartree): -417.110679
Heat capacity at 298.15 K (cal/mol K): 30.226
Atomization energy at 0 K (kcal/mol): -1499.739607401
Atomization energy at 298.15 K (kcal/mol): -1508.342128282
Atomization enthalpy at 298.15 K (kcal/mol): -1517.232048285
Atomization free energy at 298.15 K (kcal/mol): -1393.783457733