Molecule SMILES: C#CCNCC#CC=O
Rotational constants A, B, C (GHz): 5.87061, 0.50197, 0.47843
Dipole moment mu (Debye): 3.7675
Isotropic polarizability alpha (Bohr^3): 83.78
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0612
HOMO-LUMO gap (Hartree): 0.1911
Electronic spatial extent r2 (Bohr^2): 2167.1369
Zero-point vibrational energy (Hartree): 0.121226
Internal energy at 0 K (Hartree): -400.67045
Internal energy at 298.15 K (Hartree): -400.660333
Enthalpy at 298.15 K (Hartree): -400.659389
Free energy at 298.15 K (Hartree): -400.707507
Heat capacity at 298.15 K (cal/mol K): 33.982
Atomization energy at 0 K (kcal/mol): -1626.9394467551
Atomization energy at 298.15 K (kcal/mol): -1634.8121746691
Atomization enthalpy at 298.15 K (kcal/mol): -1643.702094672
Atomization free energy at 298.15 K (kcal/mol): -1520.68648533