Molecule SMILES: Cc1c(c(c[nH]1)O)OC
Rotational constants A, B, C (GHz): 1.95339, 1.82773, 1.0066
Dipole moment mu (Debye): 2.2318
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.1836
LUMO energy (Hartree): 0.0478
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1181.3821
Zero-point vibrational energy (Hartree): 0.146351
Internal energy at 0 K (Hartree): -439.104394
Internal energy at 298.15 K (Hartree): -439.094598
Enthalpy at 298.15 K (Hartree): -439.093654
Free energy at 298.15 K (Hartree): -439.139359
Heat capacity at 298.15 K (cal/mol K): 35.006
Atomization energy at 0 K (kcal/mol): -1762.2247395741
Atomization energy at 298.15 K (kcal/mol): -1772.0753758561
Atomization enthalpy at 298.15 K (kcal/mol): -1782.151287869
Atomization free energy at 298.15 K (kcal/mol): -1641.0320438771