Molecule SMILES: OC1CC1C#CC#C
Rotational constants A, B, C (GHz): 5.81214, 0.9349, 0.85324
Dipole moment mu (Debye): 1.4683
Isotropic polarizability alpha (Bohr^3): 82.45
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1296.3187
Zero-point vibrational energy (Hartree): 0.104872
Internal energy at 0 K (Hartree): -345.330384
Internal energy at 298.15 K (Hartree): -345.322117
Enthalpy at 298.15 K (Hartree): -345.321172
Free energy at 298.15 K (Hartree): -345.363332
Heat capacity at 298.15 K (cal/mol K): 30.07
Atomization energy at 0 K (kcal/mol): -1466.339813367
Atomization energy at 298.15 K (kcal/mol): -1473.5963274431
Atomization enthalpy at 298.15 K (kcal/mol): -1481.300255436
Atomization free energy at 298.15 K (kcal/mol): -1373.6291236711