Molecule SMILES: CC(=NO)C#CC#C
Rotational constants A, B, C (GHz): 7.9936, 0.79676, 0.72779
Dipole moment mu (Debye): 0.8166
Isotropic polarizability alpha (Bohr^3): 87.22
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0561
HOMO-LUMO gap (Hartree): 0.1754
Electronic spatial extent r2 (Bohr^2): 1447.2066
Zero-point vibrational energy (Hartree): 0.091995
Internal energy at 0 K (Hartree): -361.37166
Internal energy at 298.15 K (Hartree): -361.36287
Enthalpy at 298.15 K (Hartree): -361.361926
Free energy at 298.15 K (Hartree): -361.405371
Heat capacity at 298.15 K (cal/mol K): 30.759
Atomization energy at 0 K (kcal/mol): -1343.636703507
Atomization energy at 298.15 K (kcal/mol): -1349.675850123
Atomization enthalpy at 298.15 K (kcal/mol): -1356.78740962
Atomization free energy at 298.15 K (kcal/mol): -1257.782177145