Molecule SMILES: C#CCNCC(=O)CO
Rotational constants A, B, C (GHz): 6.48386, 0.56688, 0.52961
Dipole moment mu (Debye): 2.4988
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1992.5457
Zero-point vibrational energy (Hartree): 0.144113
Internal energy at 0 K (Hartree): -439.044208
Internal energy at 298.15 K (Hartree): -439.033918
Enthalpy at 298.15 K (Hartree): -439.032974
Free energy at 298.15 K (Hartree): -439.080739
Heat capacity at 298.15 K (cal/mol K): 35.825
Atomization energy at 0 K (kcal/mol): -1724.4574829001
Atomization energy at 298.15 K (kcal/mol): -1733.9981297361
Atomization enthalpy at 298.15 K (kcal/mol): -1744.0740417491
Atomization free energy at 298.15 K (kcal/mol): -1604.247466297