Molecule SMILES: CCNC(=O)C#CCO
Rotational constants A, B, C (GHz): 4.99153, 0.55221, 0.52174
Dipole moment mu (Debye): 5.1458
Isotropic polarizability alpha (Bohr^3): 82.24
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 2121.041
Zero-point vibrational energy (Hartree): 0.145046
Internal energy at 0 K (Hartree): -439.076857
Internal energy at 298.15 K (Hartree): -439.065875
Enthalpy at 298.15 K (Hartree): -439.064931
Free energy at 298.15 K (Hartree): -439.116525
Heat capacity at 298.15 K (cal/mol K): 36.381
Atomization energy at 0 K (kcal/mol): -1744.9450242411
Atomization energy at 298.15 K (kcal/mol): -1754.051434849
Atomization enthalpy at 298.15 K (kcal/mol): -1764.127346862
Atomization free energy at 298.15 K (kcal/mol): -1626.703503371