Molecule SMILES: CCC(O)C#CC(N)=O
Rotational constants A, B, C (GHz): 4.08924, 0.61658, 0.55
Dipole moment mu (Debye): 2.8302
Isotropic polarizability alpha (Bohr^3): 80.25
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 1976.9859
Zero-point vibrational energy (Hartree): 0.144982
Internal energy at 0 K (Hartree): -439.08797
Internal energy at 298.15 K (Hartree): -439.077116
Enthalpy at 298.15 K (Hartree): -439.076172
Free energy at 298.15 K (Hartree): -439.125782
Heat capacity at 298.15 K (cal/mol K): 37.37
Atomization energy at 0 K (kcal/mol): -1751.9185317581
Atomization energy at 298.15 K (kcal/mol): -1761.105263518
Atomization enthalpy at 298.15 K (kcal/mol): -1771.181175531
Atomization free energy at 298.15 K (kcal/mol): -1632.5123541841