Molecule SMILES: COCc1ccc([nH]1)O
Rotational constants A, B, C (GHz): 4.11432, 0.87041, 0.73967
Dipole moment mu (Debye): 0.5356
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.1795
LUMO energy (Hartree): 0.0492
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1521.9009
Zero-point vibrational energy (Hartree): 0.14731
Internal energy at 0 K (Hartree): -439.105211
Internal energy at 298.15 K (Hartree): -439.095967
Enthalpy at 298.15 K (Hartree): -439.095023
Free energy at 298.15 K (Hartree): -439.139845
Heat capacity at 298.15 K (cal/mol K): 33.482
Atomization energy at 0 K (kcal/mol): -1762.7374144271
Atomization energy at 298.15 K (kcal/mol): -1772.9344356771
Atomization enthalpy at 298.15 K (kcal/mol): -1783.01034769
Atomization free energy at 298.15 K (kcal/mol): -1641.337013251