Molecule SMILES: CC(=O)C#CC(=O)N
Rotational constants A, B, C (GHz): 5.3725, 0.84272, 0.79366
Dipole moment mu (Debye): 3.2733
Isotropic polarizability alpha (Bohr^3): 67.12
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): -0.0691
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1392.6312
Zero-point vibrational energy (Hartree): 0.092732
Internal energy at 0 K (Hartree): -398.617286
Internal energy at 298.15 K (Hartree): -398.608188
Enthalpy at 298.15 K (Hartree): -398.607244
Free energy at 298.15 K (Hartree): -398.652687
Heat capacity at 298.15 K (cal/mol K): 30.0
Atomization energy at 0 K (kcal/mol): -1361.0933763781
Atomization energy at 298.15 K (kcal/mol): -1366.938622713
Atomization enthalpy at 298.15 K (kcal/mol): -1374.05018221
Atomization free energy at 298.15 K (kcal/mol): -1276.043316554