Molecule SMILES: CC(=NO)C#CCC=O
Rotational constants A, B, C (GHz): 4.90935, 0.53846, 0.51231
Dipole moment mu (Debye): 2.2249
Isotropic polarizability alpha (Bohr^3): 83.88
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.041
HOMO-LUMO gap (Hartree): 0.1931
Electronic spatial extent r2 (Bohr^2): 2068.2348
Zero-point vibrational energy (Hartree): 0.119761
Internal energy at 0 K (Hartree): -437.827991
Internal energy at 298.15 K (Hartree): -437.817541
Enthalpy at 298.15 K (Hartree): -437.816597
Free energy at 298.15 K (Hartree): -437.867374
Heat capacity at 298.15 K (cal/mol K): 34.667
Atomization energy at 0 K (kcal/mol): -1589.121989361
Atomization energy at 298.15 K (kcal/mol): -1596.785129269
Atomization enthalpy at 298.15 K (kcal/mol): -1605.675049272
Atomization free energy at 298.15 K (kcal/mol): -1484.072590198