Molecule SMILES: OCCC1OC1CCO
Rotational constants A, B, C (GHz): 3.35816, 0.61912, 0.56496
Dipole moment mu (Debye): 1.344
Isotropic polarizability alpha (Bohr^3): 76.33
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3401
Electronic spatial extent r2 (Bohr^2): 1977.4612
Zero-point vibrational energy (Hartree): 0.180199
Internal energy at 0 K (Hartree): -461.328216
Internal energy at 298.15 K (Hartree): -461.317492
Enthalpy at 298.15 K (Hartree): -461.316547
Free energy at 298.15 K (Hartree): -461.365407
Heat capacity at 298.15 K (cal/mol K): 37.279
Atomization energy at 0 K (kcal/mol): -1914.2607576391
Atomization energy at 298.15 K (kcal/mol): -1926.194723801
Atomization enthalpy at 298.15 K (kcal/mol): -1938.04899632
Atomization free energy at 298.15 K (kcal/mol): -1774.460537565