Molecule SMILES: OC1(CC(C1)C#C)C#C
Rotational constants A, B, C (GHz): 3.5517, 0.97321, 0.87024
Dipole moment mu (Debye): 1.3195
Isotropic polarizability alpha (Bohr^3): 81.96
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 1338.9559
Zero-point vibrational energy (Hartree): 0.132637
Internal energy at 0 K (Hartree): -384.606506
Internal energy at 298.15 K (Hartree): -384.597286
Enthalpy at 298.15 K (Hartree): -384.596342
Free energy at 298.15 K (Hartree): -384.640317
Heat capacity at 298.15 K (cal/mol K): 35.247
Atomization energy at 0 K (kcal/mol): -1735.4181826031
Atomization energy at 298.15 K (kcal/mol): -1744.7429663431
Atomization enthalpy at 298.15 K (kcal/mol): -1754.225882351
Atomization free energy at 298.15 K (kcal/mol): -1620.7509529971