Molecule SMILES: c1coc2c1OC(=O)C2
Rotational constants A, B, C (GHz): 4.99655, 1.32923, 1.05683
Dipole moment mu (Debye): 3.1692
Isotropic polarizability alpha (Bohr^3): 64.21
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1027.0687
Zero-point vibrational energy (Hartree): 0.090904
Internal energy at 0 K (Hartree): -456.610684
Internal energy at 298.15 K (Hartree): -456.60429
Enthalpy at 298.15 K (Hartree): -456.603346
Free energy at 298.15 K (Hartree): -456.641652
Heat capacity at 298.15 K (cal/mol K): 24.661
Atomization energy at 0 K (kcal/mol): -1465.3734495071
Atomization energy at 298.15 K (kcal/mol): -1472.916107687
Atomization enthalpy at 298.15 K (kcal/mol): -1480.027039675
Atomization free energy at 298.15 K (kcal/mol): -1375.1520880141