Molecule SMILES: OC1(CC#C)CC1C#C
Rotational constants A, B, C (GHz): 4.82325, 0.87931, 0.83823
Dipole moment mu (Debye): 1.7832
Isotropic polarizability alpha (Bohr^3): 82.19
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1380.2375
Zero-point vibrational energy (Hartree): 0.131939
Internal energy at 0 K (Hartree): -384.60373
Internal energy at 298.15 K (Hartree): -384.594162
Enthalpy at 298.15 K (Hartree): -384.593218
Free energy at 298.15 K (Hartree): -384.638001
Heat capacity at 298.15 K (cal/mol K): 35.979
Atomization energy at 0 K (kcal/mol): -1733.676217619
Atomization energy at 298.15 K (kcal/mol): -1742.782628227
Atomization enthalpy at 298.15 K (kcal/mol): -1752.265544235
Atomization free energy at 298.15 K (kcal/mol): -1619.297642153