Molecule SMILES: Cc1c(cco1)COC
Rotational constants A, B, C (GHz): 3.14714, 1.01774, 0.80424
Dipole moment mu (Debye): 1.357
Isotropic polarizability alpha (Bohr^3): 80.19
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 1444.5892
Zero-point vibrational energy (Hartree): 0.158123
Internal energy at 0 K (Hartree): -423.04859
Internal energy at 298.15 K (Hartree): -423.039163
Enthalpy at 298.15 K (Hartree): -423.038219
Free energy at 298.15 K (Hartree): -423.084053
Heat capacity at 298.15 K (cal/mol K): 33.246
Atomization energy at 0 K (kcal/mol): -1875.8113986821
Atomization energy at 298.15 K (kcal/mol): -1886.782766038
Atomization enthalpy at 298.15 K (kcal/mol): -1897.4516740561
Atomization free energy at 298.15 K (kcal/mol): -1748.5538285