Molecule SMILES: CCOCC1OCCO1
Rotational constants A, B, C (GHz): 2.89699, 1.01959, 0.93858
Dipole moment mu (Debye): 1.5312
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3296
Electronic spatial extent r2 (Bohr^2): 1384.7752
Zero-point vibrational energy (Hartree): 0.18188
Internal energy at 0 K (Hartree): -461.353345
Internal energy at 298.15 K (Hartree): -461.343578
Enthalpy at 298.15 K (Hartree): -461.342634
Free energy at 298.15 K (Hartree): -461.389573
Heat capacity at 298.15 K (cal/mol K): 33.768
Atomization energy at 0 K (kcal/mol): -1930.0294313001
Atomization energy at 298.15 K (kcal/mol): -1942.563923575
Atomization enthalpy at 298.15 K (kcal/mol): -1954.418823603
Atomization free energy at 298.15 K (kcal/mol): -1789.624920059