Molecule SMILES: CC#CC1(OC1C)C#C
Rotational constants A, B, C (GHz): 1.94513, 1.23722, 0.83782
Dipole moment mu (Debye): 2.156
Isotropic polarizability alpha (Bohr^3): 85.86
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1419.5932
Zero-point vibrational energy (Hartree): 0.131083
Internal energy at 0 K (Hartree): -384.612167
Internal energy at 298.15 K (Hartree): -384.601866
Enthalpy at 298.15 K (Hartree): -384.600922
Free energy at 298.15 K (Hartree): -384.64838
Heat capacity at 298.15 K (cal/mol K): 36.099
Atomization energy at 0 K (kcal/mol): -1738.970511052
Atomization energy at 298.15 K (kcal/mol): -1747.616957563
Atomization enthalpy at 298.15 K (kcal/mol): -1757.099873571
Atomization free energy at 298.15 K (kcal/mol): -1625.810558064