Molecule SMILES: CCC(=NO)C#CC=O
Rotational constants A, B, C (GHz): 3.30121, 0.70881, 0.6056
Dipole moment mu (Debye): 3.7325
Isotropic polarizability alpha (Bohr^3): 87.35
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.085
HOMO-LUMO gap (Hartree): 0.1715
Electronic spatial extent r2 (Bohr^2): 1762.844
Zero-point vibrational energy (Hartree): 0.121068
Internal energy at 0 K (Hartree): -437.824503
Internal energy at 298.15 K (Hartree): -437.814411
Enthalpy at 298.15 K (Hartree): -437.813467
Free energy at 298.15 K (Hartree): -437.861335
Heat capacity at 298.15 K (cal/mol K): 34.027
Atomization energy at 0 K (kcal/mol): -1586.933237969
Atomization energy at 298.15 K (kcal/mol): -1594.821026099
Atomization enthalpy at 298.15 K (kcal/mol): -1603.710946102
Atomization free energy at 298.15 K (kcal/mol): -1480.283063347