Molecule SMILES: CC1OC(C#C)C1C#N
Rotational constants A, B, C (GHz): 1.96482, 1.6897, 1.15638
Dipole moment mu (Debye): 2.514
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2747
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1099.556
Zero-point vibrational energy (Hartree): 0.122272
Internal energy at 0 K (Hartree): -400.70785
Internal energy at 298.15 K (Hartree): -400.69888
Enthalpy at 298.15 K (Hartree): -400.697936
Free energy at 298.15 K (Hartree): -400.742526
Heat capacity at 298.15 K (cal/mol K): 32.211
Atomization energy at 0 K (kcal/mol): -1650.4082833551
Atomization energy at 298.15 K (kcal/mol): -1659.000764092
Atomization enthalpy at 298.15 K (kcal/mol): -1667.890684095
Atomization free energy at 298.15 K (kcal/mol): -1542.661223001