Molecule SMILES: CNC(C=O)C#C
Rotational constants A, B, C (GHz): 3.7676, 2.09138, 1.47347
Dipole moment mu (Debye): 1.3827
Isotropic polarizability alpha (Bohr^3): 60.49
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.1943
Electronic spatial extent r2 (Bohr^2): 820.799
Zero-point vibrational energy (Hartree): 0.110691
Internal energy at 0 K (Hartree): -324.529724
Internal energy at 298.15 K (Hartree): -324.521647
Enthalpy at 298.15 K (Hartree): -324.520703
Free energy at 298.15 K (Hartree): -324.562126
Heat capacity at 298.15 K (cal/mol K): 27.834
Atomization energy at 0 K (kcal/mol): -1346.328717117
Atomization energy at 298.15 K (kcal/mol): -1353.703202885
Atomization enthalpy at 298.15 K (kcal/mol): -1361.408385896
Atomization free energy at 298.15 K (kcal/mol): -1255.408938107