Molecule SMILES: OC1CC1C(C#C)C#C
Rotational constants A, B, C (GHz): 2.09534, 1.3394, 0.92101
Dipole moment mu (Debye): 2.1369
Isotropic polarizability alpha (Bohr^3): 80.04
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 1276.2541
Zero-point vibrational energy (Hartree): 0.132294
Internal energy at 0 K (Hartree): -384.59049
Internal energy at 298.15 K (Hartree): -384.580871
Enthalpy at 298.15 K (Hartree): -384.579927
Free energy at 298.15 K (Hartree): -384.625193
Heat capacity at 298.15 K (cal/mol K): 35.709
Atomization energy at 0 K (kcal/mol): -1725.367998459
Atomization energy at 298.15 K (kcal/mol): -1734.442406108
Atomization enthalpy at 298.15 K (kcal/mol): -1743.925322116
Atomization free energy at 298.15 K (kcal/mol): -1611.260506881