Molecule SMILES: CC1=CC(O)C(=O)OC1
Rotational constants A, B, C (GHz): 2.87914, 1.35598, 0.9792
Dipole moment mu (Debye): 4.1386
Isotropic polarizability alpha (Bohr^3): 70.92
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1188.3474
Zero-point vibrational energy (Hartree): 0.135367
Internal energy at 0 K (Hartree): -459.005398
Internal energy at 298.15 K (Hartree): -458.996937
Enthalpy at 298.15 K (Hartree): -458.995993
Free energy at 298.15 K (Hartree): -459.038579
Heat capacity at 298.15 K (cal/mol K): 31.559
Atomization energy at 0 K (kcal/mol): -1712.3747971051
Atomization energy at 298.15 K (kcal/mol): -1722.174605158
Atomization enthalpy at 298.15 K (kcal/mol): -1731.6575211661
Atomization free energy at 298.15 K (kcal/mol): -1596.8001894851