Molecule SMILES: COCc1cc([nH]c1)O
Rotational constants A, B, C (GHz): 6.47653, 0.75083, 0.67857
Dipole moment mu (Debye): 0.9739
Isotropic polarizability alpha (Bohr^3): 75.87
HOMO energy (Hartree): -0.1786
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1619.9622
Zero-point vibrational energy (Hartree): 0.146794
Internal energy at 0 K (Hartree): -439.102144
Internal energy at 298.15 K (Hartree): -439.092577
Enthalpy at 298.15 K (Hartree): -439.091633
Free energy at 298.15 K (Hartree): -439.138142
Heat capacity at 298.15 K (cal/mol K): 33.916
Atomization energy at 0 K (kcal/mol): -1760.8128443241
Atomization energy at 298.15 K (kcal/mol): -1770.8071801671
Atomization enthalpy at 298.15 K (kcal/mol): -1780.88309218
Atomization free energy at 298.15 K (kcal/mol): -1640.2683654241