Molecule SMILES: OC1(CC1CC#C)C#C
Rotational constants A, B, C (GHz): 4.13936, 0.83914, 0.78609
Dipole moment mu (Debye): 1.4201
Isotropic polarizability alpha (Bohr^3): 82.31
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1458.01
Zero-point vibrational energy (Hartree): 0.13186
Internal energy at 0 K (Hartree): -384.600834
Internal energy at 298.15 K (Hartree): -384.591132
Enthalpy at 298.15 K (Hartree): -384.590188
Free energy at 298.15 K (Hartree): -384.635516
Heat capacity at 298.15 K (cal/mol K): 36.153
Atomization energy at 0 K (kcal/mol): -1731.8589515551
Atomization energy at 298.15 K (kcal/mol): -1740.881275957
Atomization enthalpy at 298.15 K (kcal/mol): -1750.364191965
Atomization free energy at 298.15 K (kcal/mol): -1617.738282288