Molecule SMILES: CC(=O)C#CCNC=O
Rotational constants A, B, C (GHz): 5.09979, 0.53924, 0.51473
Dipole moment mu (Debye): 2.4071
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0563
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 2073.9322
Zero-point vibrational energy (Hartree): 0.121413
Internal energy at 0 K (Hartree): -437.897247
Internal energy at 298.15 K (Hartree): -437.887001
Enthalpy at 298.15 K (Hartree): -437.886057
Free energy at 298.15 K (Hartree): -437.935498
Heat capacity at 298.15 K (cal/mol K): 33.63
Atomization energy at 0 K (kcal/mol): -1632.5807526651
Atomization energy at 298.15 K (kcal/mol): -1640.3719044091
Atomization enthalpy at 298.15 K (kcal/mol): -1649.261824412
Atomization free energy at 298.15 K (kcal/mol): -1526.821013314