Molecule SMILES: O=C1C2CC3OC3C1O2
Rotational constants A, B, C (GHz): 2.61461, 1.89907, 1.6959
Dipole moment mu (Debye): 2.9595
Isotropic polarizability alpha (Bohr^3): 63.54
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 857.3795
Zero-point vibrational energy (Hartree): 0.113605
Internal energy at 0 K (Hartree): -457.737099
Internal energy at 298.15 K (Hartree): -457.730606
Enthalpy at 298.15 K (Hartree): -457.729661
Free energy at 298.15 K (Hartree): -457.767873
Heat capacity at 298.15 K (cal/mol K): 25.893
Atomization energy at 0 K (kcal/mol): -1544.3573798281
Atomization energy at 298.15 K (kcal/mol): -1553.6150201051
Atomization enthalpy at 298.15 K (kcal/mol): -1561.9113165941
Atomization free energy at 298.15 K (kcal/mol): -1440.6433198171