Molecule SMILES: CC1(OC1(C)C#C)C#C
Rotational constants A, B, C (GHz): 2.05556, 1.69864, 1.06964
Dipole moment mu (Debye): 1.792
Isotropic polarizability alpha (Bohr^3): 81.47
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1153.8323
Zero-point vibrational energy (Hartree): 0.130241
Internal energy at 0 K (Hartree): -384.605533
Internal energy at 298.15 K (Hartree): -384.595497
Enthalpy at 298.15 K (Hartree): -384.594553
Free energy at 298.15 K (Hartree): -384.639887
Heat capacity at 298.15 K (cal/mol K): 37.046
Atomization energy at 0 K (kcal/mol): -1734.807616346
Atomization energy at 298.15 K (kcal/mol): -1743.620352742
Atomization enthalpy at 298.15 K (kcal/mol): -1753.10326875
Atomization free energy at 298.15 K (kcal/mol): -1620.481124127