Molecule SMILES: Cc1cc(c([nH]1)O)OC
Rotational constants A, B, C (GHz): 2.64066, 1.25862, 0.88947
Dipole moment mu (Debye): 1.0936
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.1686
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1314.7795
Zero-point vibrational energy (Hartree): 0.146299
Internal energy at 0 K (Hartree): -439.106807
Internal energy at 298.15 K (Hartree): -439.097064
Enthalpy at 298.15 K (Hartree): -439.09612
Free energy at 298.15 K (Hartree): -439.141608
Heat capacity at 298.15 K (cal/mol K): 34.958
Atomization energy at 0 K (kcal/mol): -1763.7389187911
Atomization energy at 298.15 K (kcal/mol): -1773.62281305
Atomization enthalpy at 298.15 K (kcal/mol): -1783.698725063
Atomization free energy at 298.15 K (kcal/mol): -1642.4433116181