Molecule SMILES: CC(=O)C1=CC2CC1O2
Rotational constants A, B, C (GHz): 3.65605, 1.21475, 1.05546
Dipole moment mu (Debye): 2.6824
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0622
HOMO-LUMO gap (Hartree): 0.1811
Electronic spatial extent r2 (Bohr^2): 1155.452
Zero-point vibrational energy (Hartree): 0.135431
Internal energy at 0 K (Hartree): -421.797271
Internal energy at 298.15 K (Hartree): -421.789428
Enthalpy at 298.15 K (Hartree): -421.788484
Free energy at 298.15 K (Hartree): -421.830242
Heat capacity at 298.15 K (cal/mol K): 29.599
Atomization energy at 0 K (kcal/mol): -1718.4490842251
Atomization energy at 298.15 K (kcal/mol): -1728.6373203491
Atomization enthalpy at 298.15 K (kcal/mol): -1738.120236357
Atomization free energy at 298.15 K (kcal/mol): -1602.9987233871