Molecule SMILES: c1coc2c1CCO2
Rotational constants A, B, C (GHz): 4.84133, 2.11852, 1.50265
Dipole moment mu (Debye): 2.0086
Isotropic polarizability alpha (Bohr^3): 62.67
HOMO energy (Hartree): -0.1871
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 790.3707
Zero-point vibrational energy (Hartree): 0.109773
Internal energy at 0 K (Hartree): -382.553606
Internal energy at 298.15 K (Hartree): -382.547465
Enthalpy at 298.15 K (Hartree): -382.546521
Free energy at 298.15 K (Hartree): -382.584274
Heat capacity at 298.15 K (cal/mol K): 23.129
Atomization energy at 0 K (kcal/mol): -1469.7377746021
Atomization energy at 298.15 K (kcal/mol): -1478.327745303
Atomization enthalpy at 298.15 K (kcal/mol): -1486.032300805
Atomization free energy at 298.15 K (kcal/mol): -1375.340340714