Molecule SMILES: OC1C(CC1C#C)C#C
Rotational constants A, B, C (GHz): 3.40606, 1.0514, 0.90862
Dipole moment mu (Debye): 1.2891
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1287.0753
Zero-point vibrational energy (Hartree): 0.133078
Internal energy at 0 K (Hartree): -384.605585
Internal energy at 298.15 K (Hartree): -384.596284
Enthalpy at 298.15 K (Hartree): -384.59534
Free energy at 298.15 K (Hartree): -384.639616
Heat capacity at 298.15 K (cal/mol K): 34.856
Atomization energy at 0 K (kcal/mol): -1734.8402468141
Atomization energy at 298.15 K (kcal/mol): -1744.1142023251
Atomization enthalpy at 298.15 K (kcal/mol): -1753.597118333
Atomization free energy at 298.15 K (kcal/mol): -1620.311069188