Molecule SMILES: COCc1cc(c[nH]1)O
Rotational constants A, B, C (GHz): 6.21136, 0.7666, 0.69775
Dipole moment mu (Debye): 2.4765
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.1817
LUMO energy (Hartree): 0.0419
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1592.6489
Zero-point vibrational energy (Hartree): 0.147217
Internal energy at 0 K (Hartree): -439.101205
Internal energy at 298.15 K (Hartree): -439.091846
Enthalpy at 298.15 K (Hartree): -439.090902
Free energy at 298.15 K (Hartree): -439.135973
Heat capacity at 298.15 K (cal/mol K): 33.663
Atomization energy at 0 K (kcal/mol): -1760.2236133731
Atomization energy at 298.15 K (kcal/mol): -1770.348471088
Atomization enthalpy at 298.15 K (kcal/mol): -1780.4243831011
Atomization free energy at 298.15 K (kcal/mol): -1638.907298403