Molecule SMILES: C#CCCNC(=O)CO
Rotational constants A, B, C (GHz): 6.31401, 0.60029, 0.57557
Dipole moment mu (Debye): 4.6635
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1878.9764
Zero-point vibrational energy (Hartree): 0.14446
Internal energy at 0 K (Hartree): -439.068786
Internal energy at 298.15 K (Hartree): -439.057958
Enthalpy at 298.15 K (Hartree): -439.057013
Free energy at 298.15 K (Hartree): -439.106896
Heat capacity at 298.15 K (cal/mol K): 36.76
Atomization energy at 0 K (kcal/mol): -1739.880399102
Atomization energy at 298.15 K (kcal/mol): -1749.083446096
Atomization enthalpy at 298.15 K (kcal/mol): -1759.1587306
Atomization free energy at 298.15 K (kcal/mol): -1620.6612192101