Molecule SMILES: C(C=O)C#CCNC=O
Rotational constants A, B, C (GHz): 5.32375, 0.48344, 0.46504
Dipole moment mu (Debye): 3.8591
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 2233.8962
Zero-point vibrational energy (Hartree): 0.121466
Internal energy at 0 K (Hartree): -437.88584
Internal energy at 298.15 K (Hartree): -437.875666
Enthalpy at 298.15 K (Hartree): -437.874722
Free energy at 298.15 K (Hartree): -437.924974
Heat capacity at 298.15 K (cal/mol K): 33.11
Atomization energy at 0 K (kcal/mol): -1625.422757502
Atomization energy at 298.15 K (kcal/mol): -1633.2590898941
Atomization enthalpy at 298.15 K (kcal/mol): -1642.149009897
Atomization free energy at 298.15 K (kcal/mol): -1520.2171085981