Molecule SMILES: CC(=NO)CC#CC=O
Rotational constants A, B, C (GHz): 4.87518, 0.56094, 0.5495
Dipole moment mu (Debye): 3.5858
Isotropic polarizability alpha (Bohr^3): 80.79
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.0624
HOMO-LUMO gap (Hartree): 0.1982
Electronic spatial extent r2 (Bohr^2): 1949.4315
Zero-point vibrational energy (Hartree): 0.12008
Internal energy at 0 K (Hartree): -437.824643
Internal energy at 298.15 K (Hartree): -437.814222
Enthalpy at 298.15 K (Hartree): -437.813278
Free energy at 298.15 K (Hartree): -437.86267
Heat capacity at 298.15 K (cal/mol K): 34.495
Atomization energy at 0 K (kcal/mol): -1587.0210892291
Atomization energy at 298.15 K (kcal/mol): -1594.702426898
Atomization enthalpy at 298.15 K (kcal/mol): -1603.5923469011
Atomization free energy at 298.15 K (kcal/mol): -1481.1207878621