Molecule SMILES: Cc1c(cc([nH]1)O)OC
Rotational constants A, B, C (GHz): 2.37582, 1.34772, 0.86933
Dipole moment mu (Debye): 1.4805
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.1612
LUMO energy (Hartree): 0.0652
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1309.2962
Zero-point vibrational energy (Hartree): 0.14611
Internal energy at 0 K (Hartree): -439.108566
Internal energy at 298.15 K (Hartree): -439.098671
Enthalpy at 298.15 K (Hartree): -439.097727
Free energy at 298.15 K (Hartree): -439.143613
Heat capacity at 298.15 K (cal/mol K): 35.271
Atomization energy at 0 K (kcal/mol): -1764.842707122
Atomization energy at 298.15 K (kcal/mol): -1774.631220013
Atomization enthalpy at 298.15 K (kcal/mol): -1784.707132026
Atomization free energy at 298.15 K (kcal/mol): -1643.701467163