Molecule SMILES: OC1CC=C(C1)C#C
Rotational constants A, B, C (GHz): 4.66776, 1.33357, 1.17784
Dipole moment mu (Debye): 1.1275
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1024.9733
Zero-point vibrational energy (Hartree): 0.130018
Internal energy at 0 K (Hartree): -346.58703
Internal energy at 298.15 K (Hartree): -346.579365
Enthalpy at 298.15 K (Hartree): -346.578421
Free energy at 298.15 K (Hartree): -346.618876
Heat capacity at 298.15 K (cal/mol K): 29.374
Atomization energy at 0 K (kcal/mol): -1627.0448682671
Atomization energy at 298.15 K (kcal/mol): -1636.4562482491
Atomization enthalpy at 298.15 K (kcal/mol): -1645.346795761
Atomization free energy at 298.15 K (kcal/mol): -1520.2717018811