Molecule SMILES: CC#CC1(CC1)C1CO1
Rotational constants A, B, C (GHz): 2.91913, 0.97835, 0.8097
Dipole moment mu (Debye): 1.8119
Isotropic polarizability alpha (Bohr^3): 85.46
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0504
HOMO-LUMO gap (Hartree): 0.2817
Electronic spatial extent r2 (Bohr^2): 1473.5639
Zero-point vibrational energy (Hartree): 0.15717
Internal energy at 0 K (Hartree): -385.831536
Internal energy at 298.15 K (Hartree): -385.821832
Enthalpy at 298.15 K (Hartree): -385.820888
Free energy at 298.15 K (Hartree): -385.868365
Heat capacity at 298.15 K (cal/mol K): 34.44
Atomization energy at 0 K (kcal/mol): -1876.2839129591
Atomization energy at 298.15 K (kcal/mol): -1887.0820878311
Atomization enthalpy at 298.15 K (kcal/mol): -1897.750995849
Atomization free energy at 298.15 K (kcal/mol): -1750.1395437431