Molecule SMILES: CC1CC=C(CO1)C#C
Rotational constants A, B, C (GHz): 4.69245, 0.96882, 0.83028
Dipole moment mu (Debye): 1.1398
Isotropic polarizability alpha (Bohr^3): 88.17
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1388.6829
Zero-point vibrational energy (Hartree): 0.158447
Internal energy at 0 K (Hartree): -385.875492
Internal energy at 298.15 K (Hartree): -385.866643
Enthalpy at 298.15 K (Hartree): -385.865699
Free energy at 298.15 K (Hartree): -385.908775
Heat capacity at 298.15 K (cal/mol K): 33.848
Atomization energy at 0 K (kcal/mol): -1903.8666985631
Atomization energy at 298.15 K (kcal/mol): -1915.2013936301
Atomization enthalpy at 298.15 K (kcal/mol): -1925.870301648
Atomization free energy at 298.15 K (kcal/mol): -1775.4971824331