Molecule SMILES: O=C1COC2CC1CO2
Rotational constants A, B, C (GHz): 2.69649, 1.79794, 1.45894
Dipole moment mu (Debye): 2.0165
Isotropic polarizability alpha (Bohr^3): 66.83
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 929.3298
Zero-point vibrational energy (Hartree): 0.138305
Internal energy at 0 K (Hartree): -458.99002
Internal energy at 298.15 K (Hartree): -458.983026
Enthalpy at 298.15 K (Hartree): -458.982082
Free energy at 298.15 K (Hartree): -459.021559
Heat capacity at 298.15 K (cal/mol K): 27.373
Atomization energy at 0 K (kcal/mol): -1702.7249637031
Atomization energy at 298.15 K (kcal/mol): -1713.445327459
Atomization enthalpy at 298.15 K (kcal/mol): -1722.928243467
Atomization free energy at 298.15 K (kcal/mol): -1586.1199863051