Molecule SMILES: CC(=NO)C#CC#N
Rotational constants A, B, C (GHz): 7.88278, 0.79688, 0.72697
Dipole moment mu (Debye): 5.2265
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): -0.081
HOMO-LUMO gap (Hartree): 0.181
Electronic spatial extent r2 (Bohr^2): 1416.177
Zero-point vibrational energy (Hartree): 0.081977
Internal energy at 0 K (Hartree): -377.470281
Internal energy at 298.15 K (Hartree): -377.461923
Enthalpy at 298.15 K (Hartree): -377.460979
Free energy at 298.15 K (Hartree): -377.503856
Heat capacity at 298.15 K (cal/mol K): 28.312
Atomization energy at 0 K (kcal/mol): -1256.918097252
Atomization energy at 298.15 K (kcal/mol): -1262.339147503
Atomization enthalpy at 298.15 K (kcal/mol): -1268.857710995
Atomization free energy at 298.15 K (kcal/mol): -1177.355603633