Molecule SMILES: OCC1OCC(=O)O1
Rotational constants A, B, C (GHz): 3.44716, 1.82781, 1.60889
Dipole moment mu (Debye): 2.2871
Isotropic polarizability alpha (Bohr^3): 53.41
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 823.7611
Zero-point vibrational energy (Hartree): 0.107249
Internal energy at 0 K (Hartree): -456.844275
Internal energy at 298.15 K (Hartree): -456.837052
Enthalpy at 298.15 K (Hartree): -456.836108
Free energy at 298.15 K (Hartree): -456.876182
Heat capacity at 298.15 K (cal/mol K): 25.862
Atomization energy at 0 K (kcal/mol): -1378.7834825971
Atomization energy at 298.15 K (kcal/mol): -1386.6932335421
Atomization enthalpy at 298.15 K (kcal/mol): -1394.3977890441
Atomization free energy at 298.15 K (kcal/mol): -1284.651485016