Molecule SMILES: CN=COC(C)C#C
Rotational constants A, B, C (GHz): 3.70137, 1.09143, 0.88005
Dipole moment mu (Debye): 2.724
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1321.4953
Zero-point vibrational energy (Hartree): 0.138403
Internal energy at 0 K (Hartree): -363.82189
Internal energy at 298.15 K (Hartree): -363.812363
Enthalpy at 298.15 K (Hartree): -363.811419
Free energy at 298.15 K (Hartree): -363.85675
Heat capacity at 298.15 K (cal/mol K): 33.059
Atomization energy at 0 K (kcal/mol): -1625.474840749
Atomization energy at 298.15 K (kcal/mol): -1634.605724208
Atomization enthalpy at 298.15 K (kcal/mol): -1644.089267725
Atomization free energy at 298.15 K (kcal/mol): -1513.599398684