Molecule SMILES: C#CC1C2CC3OC1C23
Rotational constants A, B, C (GHz): 3.21151, 1.54043, 1.47471
Dipole moment mu (Debye): 1.9903
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0413
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 956.2988
Zero-point vibrational energy (Hartree): 0.136544
Internal energy at 0 K (Hartree): -384.602818
Internal energy at 298.15 K (Hartree): -384.595817
Enthalpy at 298.15 K (Hartree): -384.594873
Free energy at 298.15 K (Hartree): -384.634122
Heat capacity at 298.15 K (cal/mol K): 28.425
Atomization energy at 0 K (kcal/mol): -1733.1039294111
Atomization energy at 298.15 K (kcal/mol): -1743.8211556221
Atomization enthalpy at 298.15 K (kcal/mol): -1753.30407163
Atomization free energy at 298.15 K (kcal/mol): -1616.8635347421