Molecule SMILES: C#CCC(=O)CC(=O)N
Rotational constants A, B, C (GHz): 4.67387, 0.76327, 0.68841
Dipole moment mu (Debye): 1.9925
Isotropic polarizability alpha (Bohr^3): 72.9
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1567.7529
Zero-point vibrational energy (Hartree): 0.121221
Internal energy at 0 K (Hartree): -437.904127
Internal energy at 298.15 K (Hartree): -437.894475
Enthalpy at 298.15 K (Hartree): -437.893531
Free energy at 298.15 K (Hartree): -437.940046
Heat capacity at 298.15 K (cal/mol K): 34.325
Atomization energy at 0 K (kcal/mol): -1636.898014585
Atomization energy at 298.15 K (kcal/mol): -1645.061906675
Atomization enthalpy at 298.15 K (kcal/mol): -1653.951826678
Atomization free energy at 298.15 K (kcal/mol): -1529.674924246