Molecule SMILES: C#CCNC(=O)C=O
Rotational constants A, B, C (GHz): 4.00677, 1.13095, 0.9351
Dipole moment mu (Debye): 1.8532
Isotropic polarizability alpha (Bohr^3): 62.42
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0817
HOMO-LUMO gap (Hartree): 0.1753
Electronic spatial extent r2 (Bohr^2): 1167.882
Zero-point vibrational energy (Hartree): 0.093155
Internal energy at 0 K (Hartree): -398.594697
Internal energy at 298.15 K (Hartree): -398.586304
Enthalpy at 298.15 K (Hartree): -398.58536
Free energy at 298.15 K (Hartree): -398.628862
Heat capacity at 298.15 K (cal/mol K): 28.595
Atomization energy at 0 K (kcal/mol): -1346.918575577
Atomization energy at 298.15 K (kcal/mol): -1353.206215757
Atomization enthalpy at 298.15 K (kcal/mol): -1360.317775254
Atomization free energy at 298.15 K (kcal/mol): -1261.0929146291