Molecule SMILES: CC#CCNC(=O)CO
Rotational constants A, B, C (GHz): 4.93097, 0.55779, 0.52472
Dipole moment mu (Debye): 4.7905
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 2087.1882
Zero-point vibrational energy (Hartree): 0.144286
Internal energy at 0 K (Hartree): -439.077211
Internal energy at 298.15 K (Hartree): -439.065875
Enthalpy at 298.15 K (Hartree): -439.06493
Free energy at 298.15 K (Hartree): -439.117813
Heat capacity at 298.15 K (cal/mol K): 36.821
Atomization energy at 0 K (kcal/mol): -1745.167162427
Atomization energy at 298.15 K (kcal/mol): -1754.0514348491
Atomization enthalpy at 298.15 K (kcal/mol): -1764.1267193531
Atomization free energy at 298.15 K (kcal/mol): -1627.511734963