Molecule SMILES: Cc1c(oc(n1)O)OC
Rotational constants A, B, C (GHz): 2.42533, 1.43944, 0.94521
Dipole moment mu (Debye): 1.3528
Isotropic polarizability alpha (Bohr^3): 68.61
HOMO energy (Hartree): -0.2046
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 1215.1124
Zero-point vibrational energy (Hartree): 0.123279
Internal energy at 0 K (Hartree): -475.053464
Internal energy at 298.15 K (Hartree): -475.044557
Enthalpy at 298.15 K (Hartree): -475.043613
Free energy at 298.15 K (Hartree): -475.08743
Heat capacity at 298.15 K (cal/mol K): 31.662
Atomization energy at 0 K (kcal/mol): -1593.9324733551
Atomization energy at 298.15 K (kcal/mol): -1602.563232141
Atomization enthalpy at 298.15 K (kcal/mol): -1611.453152144
Atomization free energy at 298.15 K (kcal/mol): -1485.227834267