Molecule SMILES: OCC1OCC11CCO1
Rotational constants A, B, C (GHz): 3.145, 1.14386, 0.97979
Dipole moment mu (Debye): 3.1082
Isotropic polarizability alpha (Bohr^3): 71.07
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0539
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 1246.0784
Zero-point vibrational energy (Hartree): 0.158803
Internal energy at 0 K (Hartree): -460.115277
Internal energy at 298.15 K (Hartree): -460.106538
Enthalpy at 298.15 K (Hartree): -460.105594
Free energy at 298.15 K (Hartree): -460.149552
Heat capacity at 298.15 K (cal/mol K): 31.893
Atomization energy at 0 K (kcal/mol): -1780.9822386021
Atomization energy at 298.15 K (kcal/mol): -1792.384704641
Atomization enthalpy at 298.15 K (kcal/mol): -1803.053612659
Atomization free energy at 298.15 K (kcal/mol): -1652.723164056