Molecule SMILES: CC#CC12CC(C)(C1)O2
Rotational constants A, B, C (GHz): 5.84132, 0.77247, 0.77207
Dipole moment mu (Debye): 1.7222
Isotropic polarizability alpha (Bohr^3): 88.49
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1582.7862
Zero-point vibrational energy (Hartree): 0.156592
Internal energy at 0 K (Hartree): -385.81156
Internal energy at 298.15 K (Hartree): -385.802116
Enthalpy at 298.15 K (Hartree): -385.801172
Free energy at 298.15 K (Hartree): -385.847332
Heat capacity at 298.15 K (cal/mol K): 34.481
Atomization energy at 0 K (kcal/mol): -1863.7487931751
Atomization energy at 298.15 K (kcal/mol): -1874.7101203871
Atomization enthalpy at 298.15 K (kcal/mol): -1885.379028405
Atomization free energy at 298.15 K (kcal/mol): -1736.9411469461