Molecule SMILES: OC1CC1(C#C)C1CC1
Rotational constants A, B, C (GHz): 2.48599, 1.3349, 1.00338
Dipole moment mu (Debye): 1.4957
Isotropic polarizability alpha (Bohr^3): 81.96
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0395
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 1227.4533
Zero-point vibrational energy (Hartree): 0.156766
Internal energy at 0 K (Hartree): -385.821353
Internal energy at 298.15 K (Hartree): -385.811954
Enthalpy at 298.15 K (Hartree): -385.81101
Free energy at 298.15 K (Hartree): -385.855674
Heat capacity at 298.15 K (cal/mol K): 35.63
Atomization energy at 0 K (kcal/mol): -1869.893988812
Atomization energy at 298.15 K (kcal/mol): -1880.883553929
Atomization enthalpy at 298.15 K (kcal/mol): -1891.552461947
Atomization free energy at 298.15 K (kcal/mol): -1742.1758270241