Molecule SMILES: CC(=NO)C#CCC#C
Rotational constants A, B, C (GHz): 5.24312, 0.58894, 0.53293
Dipole moment mu (Debye): 0.1964
Isotropic polarizability alpha (Bohr^3): 87.35
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 1966.0021
Zero-point vibrational energy (Hartree): 0.119945
Internal energy at 0 K (Hartree): -400.646097
Internal energy at 298.15 K (Hartree): -400.635665
Enthalpy at 298.15 K (Hartree): -400.63472
Free energy at 298.15 K (Hartree): -400.684049
Heat capacity at 298.15 K (cal/mol K): 35.768
Atomization energy at 0 K (kcal/mol): -1611.657720078
Atomization energy at 298.15 K (kcal/mol): -1619.332782657
Atomization enthalpy at 298.15 K (kcal/mol): -1628.222075151
Atomization free energy at 298.15 K (kcal/mol): -1505.966379208