Molecule SMILES: OCCC1C2OCOC12
Rotational constants A, B, C (GHz): 3.29291, 1.00084, 0.95449
Dipole moment mu (Debye): 2.0882
Isotropic polarizability alpha (Bohr^3): 70.99
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3271
Electronic spatial extent r2 (Bohr^2): 1307.7458
Zero-point vibrational energy (Hartree): 0.159361
Internal energy at 0 K (Hartree): -460.124427
Internal energy at 298.15 K (Hartree): -460.115758
Enthalpy at 298.15 K (Hartree): -460.114814
Free energy at 298.15 K (Hartree): -460.158648
Heat capacity at 298.15 K (cal/mol K): 31.658
Atomization energy at 0 K (kcal/mol): -1786.7239459521
Atomization energy at 298.15 K (kcal/mol): -1798.170337621
Atomization enthalpy at 298.15 K (kcal/mol): -1808.839245639
Atomization free energy at 298.15 K (kcal/mol): -1658.43098592