Molecule SMILES: C#CC(=O)CC(=O)N
Rotational constants A, B, C (GHz): 4.62193, 1.20554, 0.98752
Dipole moment mu (Debye): 2.6147
Isotropic polarizability alpha (Bohr^3): 63.6
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0783
HOMO-LUMO gap (Hartree): 0.173
Electronic spatial extent r2 (Bohr^2): 1097.1315
Zero-point vibrational energy (Hartree): 0.093225
Internal energy at 0 K (Hartree): -398.612534
Internal energy at 298.15 K (Hartree): -398.604232
Enthalpy at 298.15 K (Hartree): -398.603288
Free energy at 298.15 K (Hartree): -398.646425
Heat capacity at 298.15 K (cal/mol K): 29.156
Atomization energy at 0 K (kcal/mol): -1358.11145361
Atomization energy at 298.15 K (kcal/mol): -1364.456197109
Atomization enthalpy at 298.15 K (kcal/mol): -1371.567756606
Atomization free energy at 298.15 K (kcal/mol): -1272.113855196