Molecule SMILES: CC(O)C#CC(C)=NO
Rotational constants A, B, C (GHz): 3.96792, 0.61128, 0.56317
Dipole moment mu (Debye): 1.1314
Isotropic polarizability alpha (Bohr^3): 86.05
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 1964.3395
Zero-point vibrational energy (Hartree): 0.143619
Internal energy at 0 K (Hartree): -439.01846
Internal energy at 298.15 K (Hartree): -439.007546
Enthalpy at 298.15 K (Hartree): -439.006602
Free energy at 298.15 K (Hartree): -439.056488
Heat capacity at 298.15 K (cal/mol K): 37.669
Atomization energy at 0 K (kcal/mol): -1708.3003811681
Atomization energy at 298.15 K (kcal/mol): -1717.4494623881
Atomization enthalpy at 298.15 K (kcal/mol): -1727.525374401
Atomization free energy at 298.15 K (kcal/mol): -1589.0297455381