Molecule SMILES: C#CCCC(=O)NC=O
Rotational constants A, B, C (GHz): 7.15669, 0.61979, 0.57439
Dipole moment mu (Debye): 5.0772
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1811.1933
Zero-point vibrational energy (Hartree): 0.121291
Internal energy at 0 K (Hartree): -437.902238
Internal energy at 298.15 K (Hartree): -437.892377
Enthalpy at 298.15 K (Hartree): -437.891433
Free energy at 298.15 K (Hartree): -437.939031
Heat capacity at 298.15 K (cal/mol K): 33.5
Atomization energy at 0 K (kcal/mol): -1635.712650084
Atomization energy at 298.15 K (kcal/mol): -1643.745392793
Atomization enthalpy at 298.15 K (kcal/mol): -1652.635312796
Atomization free energy at 298.15 K (kcal/mol): -1529.038002611