Molecule SMILES: C#CC12CC(CC1)O2
Rotational constants A, B, C (GHz): 4.68905, 1.7187, 1.56475
Dipole moment mu (Debye): 1.7753
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 850.505
Zero-point vibrational energy (Hartree): 0.131156
Internal energy at 0 K (Hartree): -346.550211
Internal energy at 298.15 K (Hartree): -346.543529
Enthalpy at 298.15 K (Hartree): -346.542585
Free energy at 298.15 K (Hartree): -346.580726
Heat capacity at 298.15 K (cal/mol K): 26.892
Atomization energy at 0 K (kcal/mol): -1603.940614396
Atomization energy at 298.15 K (kcal/mol): -1613.968835725
Atomization enthalpy at 298.15 K (kcal/mol): -1622.859383237
Atomization free energy at 298.15 K (kcal/mol): -1496.3322335311