Molecule SMILES: C1COC(=O)COCO1
Rotational constants A, B, C (GHz): 2.27949, 1.74085, 1.18535
Dipole moment mu (Debye): 5.1566
Isotropic polarizability alpha (Bohr^3): 65.29
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1046.8565
Zero-point vibrational energy (Hartree): 0.137119
Internal energy at 0 K (Hartree): -496.105439
Internal energy at 298.15 K (Hartree): -496.097612
Enthalpy at 298.15 K (Hartree): -496.096668
Free energy at 298.15 K (Hartree): -496.138238
Heat capacity at 298.15 K (cal/mol K): 29.211
Atomization energy at 0 K (kcal/mol): -1638.4755722111
Atomization energy at 298.15 K (kcal/mol): -1648.672593461
Atomization enthalpy at 298.15 K (kcal/mol): -1658.155509469
Atomization free energy at 298.15 K (kcal/mol): -1522.4052324811