Molecule SMILES: CC(=O)CC#CC(=O)N
Rotational constants A, B, C (GHz): 4.96294, 0.62843, 0.56164
Dipole moment mu (Debye): 3.9457
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1890.0654
Zero-point vibrational energy (Hartree): 0.120335
Internal energy at 0 K (Hartree): -437.910019
Internal energy at 298.15 K (Hartree): -437.899249
Enthalpy at 298.15 K (Hartree): -437.898304
Free energy at 298.15 K (Hartree): -437.94933
Heat capacity at 298.15 K (cal/mol K): 35.285
Atomization energy at 0 K (kcal/mol): -1640.5952976131
Atomization energy at 298.15 K (kcal/mol): -1648.0576346411
Atomization enthalpy at 298.15 K (kcal/mol): -1656.946927135
Atomization free energy at 298.15 K (kcal/mol): -1535.500717802