Molecule SMILES: ON=C1CC(C=C1)C#C
Rotational constants A, B, C (GHz): 5.21167, 0.88132, 0.79885
Dipole moment mu (Debye): 0.7302
Isotropic polarizability alpha (Bohr^3): 83.6
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.1927
Electronic spatial extent r2 (Bohr^2): 1384.4345
Zero-point vibrational energy (Hartree): 0.123277
Internal energy at 0 K (Hartree): -400.687668
Internal energy at 298.15 K (Hartree): -400.679178
Enthalpy at 298.15 K (Hartree): -400.678234
Free energy at 298.15 K (Hartree): -400.721216
Heat capacity at 298.15 K (cal/mol K): 31.884
Atomization energy at 0 K (kcal/mol): -1637.743896717
Atomization energy at 298.15 K (kcal/mol): -1646.637581774
Atomization enthalpy at 298.15 K (kcal/mol): -1655.5275017769
Atomization free energy at 298.15 K (kcal/mol): -1529.2890062111