Molecule SMILES: C(CO)C#CCC(=O)N
Rotational constants A, B, C (GHz): 4.65932, 0.54665, 0.49523
Dipole moment mu (Debye): 3.0928
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 2137.2525
Zero-point vibrational energy (Hartree): 0.144776
Internal energy at 0 K (Hartree): -439.085711
Internal energy at 298.15 K (Hartree): -439.074553
Enthalpy at 298.15 K (Hartree): -439.073609
Free energy at 298.15 K (Hartree): -439.126059
Heat capacity at 298.15 K (cal/mol K): 37.091
Atomization energy at 0 K (kcal/mol): -1750.500988927
Atomization energy at 298.15 K (kcal/mol): -1759.496957951
Atomization enthalpy at 298.15 K (kcal/mol): -1769.572869964
Atomization free energy at 298.15 K (kcal/mol): -1632.686174177