Molecule SMILES: CC1OC(=O)COC1=O
Rotational constants A, B, C (GHz): 2.82961, 1.45922, 1.12911
Dipole moment mu (Debye): 2.3005
Isotropic polarizability alpha (Bohr^3): 61.71
HOMO energy (Hartree): -0.2841
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1056.6774
Zero-point vibrational energy (Hartree): 0.112206
Internal energy at 0 K (Hartree): -494.964342
Internal energy at 298.15 K (Hartree): -494.956279
Enthalpy at 298.15 K (Hartree): -494.955335
Free energy at 298.15 K (Hartree): -494.997425
Heat capacity at 298.15 K (cal/mol K): 29.057
Atomization energy at 0 K (kcal/mol): -1550.2785547521
Atomization energy at 298.15 K (kcal/mol): -1558.55037839
Atomization enthalpy at 298.15 K (kcal/mol): -1566.847302388
Atomization free energy at 298.15 K (kcal/mol): -1447.7573893501