Molecule SMILES: CC(C)(C#C)N=COC
Rotational constants A, B, C (GHz): 2.89747, 0.84544, 0.78576
Dipole moment mu (Debye): 3.1061
Isotropic polarizability alpha (Bohr^3): 86.6
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1582.521
Zero-point vibrational energy (Hartree): 0.166097
Internal energy at 0 K (Hartree): -403.105778
Internal energy at 298.15 K (Hartree): -403.094738
Enthalpy at 298.15 K (Hartree): -403.093794
Free energy at 298.15 K (Hartree): -403.142669
Heat capacity at 298.15 K (cal/mol K): 39.19
Atomization energy at 0 K (kcal/mol): -1899.426444879
Atomization energy at 298.15 K (kcal/mol): -1910.2741929621
Atomization enthalpy at 298.15 K (kcal/mol): -1921.536096985
Atomization free energy at 298.15 K (kcal/mol): -1766.327393416