Molecule SMILES: CC1C2C3C=CC2(O)C13
Rotational constants A, B, C (GHz): 2.94192, 1.70493, 1.25017
Dipole moment mu (Debye): 1.2328
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1034.8841
Zero-point vibrational energy (Hartree): 0.159325
Internal energy at 0 K (Hartree): -385.832665
Internal energy at 298.15 K (Hartree): -385.825033
Enthalpy at 298.15 K (Hartree): -385.824089
Free energy at 298.15 K (Hartree): -385.864098
Heat capacity at 298.15 K (cal/mol K): 31.548
Atomization energy at 0 K (kcal/mol): -1876.9923706201
Atomization energy at 298.15 K (kcal/mol): -1889.0907441401
Atomization enthalpy at 298.15 K (kcal/mol): -1899.759652158
Atomization free energy at 298.15 K (kcal/mol): -1747.4619628401