Molecule SMILES: Cc1c(c(co1)OC)O
Rotational constants A, B, C (GHz): 3.26031, 1.22832, 0.90234
Dipole moment mu (Debye): 2.1812
Isotropic polarizability alpha (Bohr^3): 72.91
HOMO energy (Hartree): -0.1945
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1270.043
Zero-point vibrational energy (Hartree): 0.134262
Internal energy at 0 K (Hartree): -458.977314
Internal energy at 298.15 K (Hartree): -458.967943
Enthalpy at 298.15 K (Hartree): -458.966999
Free energy at 298.15 K (Hartree): -459.011571
Heat capacity at 298.15 K (cal/mol K): 33.447
Atomization energy at 0 K (kcal/mol): -1694.7518343491
Atomization energy at 298.15 K (kcal/mol): -1703.980609212
Atomization enthalpy at 298.15 K (kcal/mol): -1713.46352522
Atomization free energy at 298.15 K (kcal/mol): -1579.852426413