Molecule SMILES: CCC1OCCO1
Rotational constants A, B, C (GHz): 6.08303, 1.86038, 1.53311
Dipole moment mu (Debye): 1.013
Isotropic polarizability alpha (Bohr^3): 60.6
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0914
HOMO-LUMO gap (Hartree): 0.3434
Electronic spatial extent r2 (Bohr^2): 834.2867
Zero-point vibrational energy (Hartree): 0.148817
Internal energy at 0 K (Hartree): -346.861837
Internal energy at 298.15 K (Hartree): -346.85444
Enthalpy at 298.15 K (Hartree): -346.853496
Free energy at 298.15 K (Hartree): -346.894088
Heat capacity at 298.15 K (cal/mol K): 25.885
Atomization energy at 0 K (kcal/mol): -1566.318312301
Atomization energy at 298.15 K (kcal/mol): -1576.785162421
Atomization enthalpy at 298.15 K (kcal/mol): -1586.269333447
Atomization free energy at 298.15 K (kcal/mol): -1455.299420021