Molecule SMILES: COc1ccc(=O)oc1
Rotational constants A, B, C (GHz): 4.87896, 1.04743, 0.86707
Dipole moment mu (Debye): 4.914
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): -0.0574
HOMO-LUMO gap (Hartree): 0.1633
Electronic spatial extent r2 (Bohr^2): 1262.3991
Zero-point vibrational energy (Hartree): 0.112728
Internal energy at 0 K (Hartree): -457.806093
Internal energy at 298.15 K (Hartree): -457.798336
Enthalpy at 298.15 K (Hartree): -457.797392
Free energy at 298.15 K (Hartree): -457.838644
Heat capacity at 298.15 K (cal/mol K): 28.823
Atomization energy at 0 K (kcal/mol): -1587.6517357741
Atomization energy at 298.15 K (kcal/mol): -1596.116204675
Atomization enthalpy at 298.15 K (kcal/mol): -1604.413128673
Atomization free energy at 298.15 K (kcal/mol): -1485.052759256