Molecule SMILES: COc1ccoc(=O)n1
Rotational constants A, B, C (GHz): 3.06629, 1.40998, 0.97175
Dipole moment mu (Debye): 4.7842
Isotropic polarizability alpha (Bohr^3): 67.81
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.055
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 1131.3852
Zero-point vibrational energy (Hartree): 0.101328
Internal energy at 0 K (Hartree): -473.885313
Internal energy at 298.15 K (Hartree): -473.877645
Enthalpy at 298.15 K (Hartree): -473.876701
Free energy at 298.15 K (Hartree): -473.917942
Heat capacity at 298.15 K (cal/mol K): 27.706
Atomization energy at 0 K (kcal/mol): -1488.75882741
Atomization energy at 298.15 K (kcal/mol): -1496.389964359
Atomization enthalpy at 298.15 K (kcal/mol): -1504.0938923521
Atomization free energy at 298.15 K (kcal/mol): -1392.586170561