Molecule SMILES: CN=COC(C)C#CC
Rotational constants A, B, C (GHz): 2.01131, 0.85886, 0.6249
Dipole moment mu (Debye): 3.3012
Isotropic polarizability alpha (Bohr^3): 89.3
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1839.6103
Zero-point vibrational energy (Hartree): 0.16677
Internal energy at 0 K (Hartree): -403.122927
Internal energy at 298.15 K (Hartree): -403.111538
Enthalpy at 298.15 K (Hartree): -403.110594
Free energy at 298.15 K (Hartree): -403.162234
Heat capacity at 298.15 K (cal/mol K): 38.119
Atomization energy at 0 K (kcal/mol): -1910.18759672
Atomization energy at 298.15 K (kcal/mol): -1920.816344162
Atomization enthalpy at 298.15 K (kcal/mol): -1932.078248185
Atomization free energy at 298.15 K (kcal/mol): -1778.604607001