Molecule SMILES: C#CCNC(=O)CC=O
Rotational constants A, B, C (GHz): 5.08499, 0.64223, 0.60504
Dipole moment mu (Debye): 3.3941
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1766.3135
Zero-point vibrational energy (Hartree): 0.120888
Internal energy at 0 K (Hartree): -437.886063
Internal energy at 298.15 K (Hartree): -437.876097
Enthalpy at 298.15 K (Hartree): -437.875153
Free energy at 298.15 K (Hartree): -437.923348
Heat capacity at 298.15 K (cal/mol K): 33.868
Atomization energy at 0 K (kcal/mol): -1625.562692009
Atomization energy at 298.15 K (kcal/mol): -1633.5295462731
Atomization enthalpy at 298.15 K (kcal/mol): -1642.419466276
Atomization free energy at 298.15 K (kcal/mol): -1519.196778964