Molecule SMILES: Cc1c(oc(=O)o1)OC
Rotational constants A, B, C (GHz): 2.39677, 1.49182, 0.95556
Dipole moment mu (Debye): 4.7097
Isotropic polarizability alpha (Bohr^3): 65.25
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1186.3487
Zero-point vibrational energy (Hartree): 0.110921
Internal energy at 0 K (Hartree): -494.94548
Internal energy at 298.15 K (Hartree): -494.936836
Enthalpy at 298.15 K (Hartree): -494.935892
Free energy at 298.15 K (Hartree): -494.979323
Heat capacity at 298.15 K (cal/mol K): 30.243
Atomization energy at 0 K (kcal/mol): -1538.4424799941
Atomization energy at 298.15 K (kcal/mol): -1546.349720903
Atomization enthalpy at 298.15 K (kcal/mol): -1554.6466449011
Atomization free energy at 298.15 K (kcal/mol): -1436.3982214321