Molecule SMILES: CC1=CC2C3CC1C2O3
Rotational constants A, B, C (GHz): 3.76011, 1.51015, 1.38051
Dipole moment mu (Debye): 1.8495
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 997.3752
Zero-point vibrational energy (Hartree): 0.161791
Internal energy at 0 K (Hartree): -385.876838
Internal energy at 298.15 K (Hartree): -385.870021
Enthalpy at 298.15 K (Hartree): -385.869077
Free energy at 298.15 K (Hartree): -385.907715
Heat capacity at 298.15 K (cal/mol K): 28.566
Atomization energy at 0 K (kcal/mol): -1904.7113256771
Atomization energy at 298.15 K (kcal/mol): -1917.3211190321
Atomization enthalpy at 298.15 K (kcal/mol): -1927.99002705
Atomization free energy at 298.15 K (kcal/mol): -1774.8320228931