Molecule SMILES: COCCC#CC(=O)N
Rotational constants A, B, C (GHz): 5.95246, 0.47681, 0.44514
Dipole moment mu (Debye): 2.8291
Isotropic polarizability alpha (Bohr^3): 80.93
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 2371.9249
Zero-point vibrational energy (Hartree): 0.144761
Internal energy at 0 K (Hartree): -439.078644
Internal energy at 298.15 K (Hartree): -439.067476
Enthalpy at 298.15 K (Hartree): -439.066532
Free energy at 298.15 K (Hartree): -439.118265
Heat capacity at 298.15 K (cal/mol K): 36.342
Atomization energy at 0 K (kcal/mol): -1746.0663828241
Atomization energy at 298.15 K (kcal/mol): -1755.056076758
Atomization enthalpy at 298.15 K (kcal/mol): -1765.131988771
Atomization free energy at 298.15 K (kcal/mol): -1627.7953690311