Molecule SMILES: Cc1coc2c1CCO2
Rotational constants A, B, C (GHz): 3.17112, 1.52764, 1.05192
Dipole moment mu (Debye): 2.2184
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.1838
LUMO energy (Hartree): 0.0403
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1115.6279
Zero-point vibrational energy (Hartree): 0.137392
Internal energy at 0 K (Hartree): -421.848432
Internal energy at 298.15 K (Hartree): -421.840573
Enthalpy at 298.15 K (Hartree): -421.839629
Free energy at 298.15 K (Hartree): -421.88123
Heat capacity at 298.15 K (cal/mol K): 29.167
Atomization energy at 0 K (kcal/mol): -1750.5530721741
Atomization energy at 298.15 K (kcal/mol): -1760.731268154
Atomization enthalpy at 298.15 K (kcal/mol): -1770.214184162
Atomization free energy at 298.15 K (kcal/mol): -1634.994152279