Molecule SMILES: OC1CC2OCC(O)C12
Rotational constants A, B, C (GHz): 2.10687, 2.01092, 1.2996
Dipole moment mu (Debye): 3.2364
Isotropic polarizability alpha (Bohr^3): 69.6
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0493
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 1011.3618
Zero-point vibrational energy (Hartree): 0.160576
Internal energy at 0 K (Hartree): -460.147216
Internal energy at 298.15 K (Hartree): -460.139208
Enthalpy at 298.15 K (Hartree): -460.138264
Free energy at 298.15 K (Hartree): -460.179764
Heat capacity at 298.15 K (cal/mol K): 31.582
Atomization energy at 0 K (kcal/mol): -1801.0242485531
Atomization energy at 298.15 K (kcal/mol): -1812.885423671
Atomization enthalpy at 298.15 K (kcal/mol): -1823.5543316891
Atomization free energy at 298.15 K (kcal/mol): -1671.681465964