Molecule SMILES: Cc1c(c(co1)O)CO
Rotational constants A, B, C (GHz): 2.33087, 1.54683, 0.96733
Dipole moment mu (Debye): 2.6094
Isotropic polarizability alpha (Bohr^3): 71.94
HOMO energy (Hartree): -0.1996
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1184.2351
Zero-point vibrational energy (Hartree): 0.135745
Internal energy at 0 K (Hartree): -458.989975
Internal energy at 298.15 K (Hartree): -458.981219
Enthalpy at 298.15 K (Hartree): -458.980275
Free energy at 298.15 K (Hartree): -459.023431
Heat capacity at 298.15 K (cal/mol K): 32.531
Atomization energy at 0 K (kcal/mol): -1702.6967257981
Atomization energy at 298.15 K (kcal/mol): -1712.311418696
Atomization enthalpy at 298.15 K (kcal/mol): -1721.7943347041
Atomization free energy at 298.15 K (kcal/mol): -1587.294683153