Molecule SMILES: CC#CCN=C(C=O)N
Rotational constants A, B, C (GHz): 3.29383, 0.78871, 0.68763
Dipole moment mu (Debye): 3.0888
Isotropic polarizability alpha (Bohr^3): 81.32
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0615
HOMO-LUMO gap (Hartree): 0.1851
Electronic spatial extent r2 (Bohr^2): 1634.4397
Zero-point vibrational energy (Hartree): 0.133679
Internal energy at 0 K (Hartree): -417.997556
Internal energy at 298.15 K (Hartree): -417.987356
Enthalpy at 298.15 K (Hartree): -417.986412
Free energy at 298.15 K (Hartree): -418.034174
Heat capacity at 298.15 K (cal/mol K): 35.012
Atomization energy at 0 K (kcal/mol): -1683.254614451
Atomization energy at 298.15 K (kcal/mol): -1691.963184353
Atomization enthalpy at 298.15 K (kcal/mol): -1701.446100361
Atomization free energy at 298.15 K (kcal/mol): -1569.73258877