Molecule SMILES: C1CC12C=CC(=O)O2
Rotational constants A, B, C (GHz): 5.06941, 1.69062, 1.41017
Dipole moment mu (Debye): 4.8637
Isotropic polarizability alpha (Bohr^3): 66.48
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0439
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 859.2913
Zero-point vibrational energy (Hartree): 0.107823
Internal energy at 0 K (Hartree): -382.57572
Internal energy at 298.15 K (Hartree): -382.569348
Enthalpy at 298.15 K (Hartree): -382.568404
Free energy at 298.15 K (Hartree): -382.606171
Heat capacity at 298.15 K (cal/mol K): 24.747
Atomization energy at 0 K (kcal/mol): -1483.614508628
Atomization energy at 298.15 K (kcal/mol): -1492.05952475
Atomization enthalpy at 298.15 K (kcal/mol): -1499.764080252
Atomization free energy at 298.15 K (kcal/mol): -1389.080905287