Molecule SMILES: OCCC1OC2COC12
Rotational constants A, B, C (GHz): 3.7452, 0.92136, 0.87115
Dipole moment mu (Debye): 2.1616
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 1380.2505
Zero-point vibrational energy (Hartree): 0.158879
Internal energy at 0 K (Hartree): -460.10784
Internal energy at 298.15 K (Hartree): -460.099204
Enthalpy at 298.15 K (Hartree): -460.09826
Free energy at 298.15 K (Hartree): -460.141978
Heat capacity at 298.15 K (cal/mol K): 31.629
Atomization energy at 0 K (kcal/mol): -1776.3154541691
Atomization energy at 298.15 K (kcal/mol): -1787.782553635
Atomization enthalpy at 298.15 K (kcal/mol): -1798.451461653
Atomization free energy at 298.15 K (kcal/mol): -1647.97041089