Molecule SMILES: CC(CC(O)C#C)=NO
Rotational constants A, B, C (GHz): 3.61139, 0.79548, 0.70906
Dipole moment mu (Debye): 1.5081
Isotropic polarizability alpha (Bohr^3): 78.68
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1575.864
Zero-point vibrational energy (Hartree): 0.143258
Internal energy at 0 K (Hartree): -439.006825
Internal energy at 298.15 K (Hartree): -438.996165
Enthalpy at 298.15 K (Hartree): -438.995221
Free energy at 298.15 K (Hartree): -439.043535
Heat capacity at 298.15 K (cal/mol K): 37.813
Atomization energy at 0 K (kcal/mol): -1700.9993139531
Atomization energy at 298.15 K (kcal/mol): -1710.3077824591
Atomization enthalpy at 298.15 K (kcal/mol): -1720.3836944721
Atomization free energy at 298.15 K (kcal/mol): -1580.9016214611