Molecule SMILES: COCc1c(cc[nH]1)O
Rotational constants A, B, C (GHz): 3.16013, 1.05133, 0.81234
Dipole moment mu (Debye): 0.7987
Isotropic polarizability alpha (Bohr^3): 77.21
HOMO energy (Hartree): -0.1838
LUMO energy (Hartree): 0.0425
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1402.6475
Zero-point vibrational energy (Hartree): 0.147258
Internal energy at 0 K (Hartree): -439.10166
Internal energy at 298.15 K (Hartree): -439.092276
Enthalpy at 298.15 K (Hartree): -439.091332
Free energy at 298.15 K (Hartree): -439.13662
Heat capacity at 298.15 K (cal/mol K): 33.614
Atomization energy at 0 K (kcal/mol): -1760.5091299681
Atomization energy at 298.15 K (kcal/mol): -1770.618299958
Atomization enthalpy at 298.15 K (kcal/mol): -1780.694211971
Atomization free energy at 298.15 K (kcal/mol): -1639.3132967261