Molecule SMILES: Cc1c(c(oc1O)O)C
Rotational constants A, B, C (GHz): 2.23386, 1.61296, 0.95059
Dipole moment mu (Debye): 0.8968
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.182
LUMO energy (Hartree): 0.044
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1200.473
Zero-point vibrational energy (Hartree): 0.133011
Internal energy at 0 K (Hartree): -458.999574
Internal energy at 298.15 K (Hartree): -458.989636
Enthalpy at 298.15 K (Hartree): -458.988691
Free energy at 298.15 K (Hartree): -459.034156
Heat capacity at 298.15 K (cal/mol K): 35.091
Atomization energy at 0 K (kcal/mol): -1708.7201846891
Atomization energy at 298.15 K (kcal/mol): -1717.5931619491
Atomization enthalpy at 298.15 K (kcal/mol): -1727.0754504481
Atomization free energy at 298.15 K (kcal/mol): -1594.024717178