Molecule SMILES: CC#CC1(CC1O)C#C
Rotational constants A, B, C (GHz): 2.03593, 1.21247, 0.85907
Dipole moment mu (Debye): 1.5934
Isotropic polarizability alpha (Bohr^3): 85.79
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1387.5655
Zero-point vibrational energy (Hartree): 0.131609
Internal energy at 0 K (Hartree): -384.612318
Internal energy at 298.15 K (Hartree): -384.602049
Enthalpy at 298.15 K (Hartree): -384.601104
Free energy at 298.15 K (Hartree): -384.648225
Heat capacity at 298.15 K (cal/mol K): 36.524
Atomization energy at 0 K (kcal/mol): -1739.0652649111
Atomization energy at 298.15 K (kcal/mol): -1747.7317917101
Atomization enthalpy at 298.15 K (kcal/mol): -1757.214080209
Atomization free energy at 298.15 K (kcal/mol): -1625.7132941691