Molecule SMILES: COc1c(cco1)C=O
Rotational constants A, B, C (GHz): 2.80756, 1.32437, 0.90506
Dipole moment mu (Debye): 5.0515
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.1914
Electronic spatial extent r2 (Bohr^2): 1216.8627
Zero-point vibrational energy (Hartree): 0.111914
Internal energy at 0 K (Hartree): -457.795292
Internal energy at 298.15 K (Hartree): -457.786972
Enthalpy at 298.15 K (Hartree): -457.786028
Free energy at 298.15 K (Hartree): -457.828956
Heat capacity at 298.15 K (cal/mol K): 29.317
Atomization energy at 0 K (kcal/mol): -1580.8740110651
Atomization energy at 298.15 K (kcal/mol): -1588.9851923991
Atomization enthalpy at 298.15 K (kcal/mol): -1597.282116397
Atomization free energy at 298.15 K (kcal/mol): -1478.973452064