Molecule SMILES: CC1=CC2C3CC2(O)C13
Rotational constants A, B, C (GHz): 2.98754, 1.4868, 1.34734
Dipole moment mu (Debye): 1.0435
Isotropic polarizability alpha (Bohr^3): 81.21
HOMO energy (Hartree): -0.207
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1051.274
Zero-point vibrational energy (Hartree): 0.159365
Internal energy at 0 K (Hartree): -385.845271
Internal energy at 298.15 K (Hartree): -385.837471
Enthalpy at 298.15 K (Hartree): -385.836526
Free energy at 298.15 K (Hartree): -385.877066
Heat capacity at 298.15 K (cal/mol K): 31.512
Atomization energy at 0 K (kcal/mol): -1884.9027490741
Atomization energy at 298.15 K (kcal/mol): -1896.8957010821
Atomization enthalpy at 298.15 K (kcal/mol): -1907.563981591
Atomization free energy at 298.15 K (kcal/mol): -1755.5994995521