Molecule SMILES: C#CCNC(=O)CCO
Rotational constants A, B, C (GHz): 4.43088, 0.61281, 0.57565
Dipole moment mu (Debye): 1.9107
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1898.4264
Zero-point vibrational energy (Hartree): 0.144765
Internal energy at 0 K (Hartree): -439.073299
Internal energy at 298.15 K (Hartree): -439.062629
Enthalpy at 298.15 K (Hartree): -439.061685
Free energy at 298.15 K (Hartree): -439.111528
Heat capacity at 298.15 K (cal/mol K): 36.456
Atomization energy at 0 K (kcal/mol): -1742.7123472191
Atomization energy at 298.15 K (kcal/mol): -1752.014540635
Atomization enthalpy at 298.15 K (kcal/mol): -1762.090452648
Atomization free energy at 298.15 K (kcal/mol): -1623.5678408981