Molecule SMILES: CCC(=NO)C#CC
Rotational constants A, B, C (GHz): 3.46543, 1.07039, 0.86524
Dipole moment mu (Debye): 0.909
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1350.6201
Zero-point vibrational energy (Hartree): 0.139236
Internal energy at 0 K (Hartree): -363.806726
Internal energy at 298.15 K (Hartree): -363.79687
Enthalpy at 298.15 K (Hartree): -363.795926
Free energy at 298.15 K (Hartree): -363.843568
Heat capacity at 298.15 K (cal/mol K): 33.44
Atomization energy at 0 K (kcal/mol): -1615.959294273
Atomization energy at 298.15 K (kcal/mol): -1624.883727271
Atomization enthalpy at 298.15 K (kcal/mol): -1634.367270788
Atomization free energy at 298.15 K (kcal/mol): -1505.327575046