Molecule SMILES: c1cc(c(=O)oc1)O
Rotational constants A, B, C (GHz): 3.50731, 2.39225, 1.4222
Dipole moment mu (Debye): 3.1518
Isotropic polarizability alpha (Bohr^3): 60.7
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.1717
Electronic spatial extent r2 (Bohr^2): 787.3568
Zero-point vibrational energy (Hartree): 0.085441
Internal energy at 0 K (Hartree): -418.540676
Internal energy at 298.15 K (Hartree): -418.534616
Enthalpy at 298.15 K (Hartree): -418.533672
Free energy at 298.15 K (Hartree): -418.570786
Heat capacity at 298.15 K (cal/mol K): 23.357
Atomization energy at 0 K (kcal/mol): -1325.2908503831
Atomization energy at 298.15 K (kcal/mol): -1332.153916316
Atomization enthalpy at 298.15 K (kcal/mol): -1338.672479808
Atomization free energy at 298.15 K (kcal/mol): -1243.6582045731