Molecule SMILES: CNCC(=O)C#CC=O
Rotational constants A, B, C (GHz): 5.14124, 0.57415, 0.5517
Dipole moment mu (Debye): 2.3917
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0856
HOMO-LUMO gap (Hartree): 0.1499
Electronic spatial extent r2 (Bohr^2): 1959.2218
Zero-point vibrational energy (Hartree): 0.121029
Internal energy at 0 K (Hartree): -437.856222
Internal energy at 298.15 K (Hartree): -437.845981
Enthalpy at 298.15 K (Hartree): -437.845037
Free energy at 298.15 K (Hartree): -437.893395
Heat capacity at 298.15 K (cal/mol K): 33.585
Atomization energy at 0 K (kcal/mol): -1606.83719594
Atomization energy at 298.15 K (kcal/mol): -1614.631485229
Atomization enthalpy at 298.15 K (kcal/mol): -1623.521405232
Atomization free energy at 298.15 K (kcal/mol): -1500.401001887