Molecule SMILES: CC(O)C1OCCO1
Rotational constants A, B, C (GHz): 3.88076, 1.53085, 1.35332
Dipole moment mu (Debye): 2.6236
Isotropic polarizability alpha (Bohr^3): 63.51
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3281
Electronic spatial extent r2 (Bohr^2): 971.4122
Zero-point vibrational energy (Hartree): 0.15359
Internal energy at 0 K (Hartree): -422.076656
Internal energy at 298.15 K (Hartree): -422.068275
Enthalpy at 298.15 K (Hartree): -422.067331
Free energy at 298.15 K (Hartree): -422.110224
Heat capacity at 298.15 K (cal/mol K): 30.003
Atomization energy at 0 K (kcal/mol): -1660.5952644611
Atomization energy at 298.15 K (kcal/mol): -1671.3331984691
Atomization enthalpy at 298.15 K (kcal/mol): -1681.4097379911
Atomization free energy at 298.15 K (kcal/mol): -1541.0196594571