Molecule SMILES: C1C2C1C1OC2C2OC12
Rotational constants A, B, C (GHz): 3.347, 1.85692, 1.78371
Dipole moment mu (Debye): 3.0211
Isotropic polarizability alpha (Bohr^3): 68.22
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3321
Electronic spatial extent r2 (Bohr^2): 834.4331
Zero-point vibrational energy (Hartree): 0.139124
Internal energy at 0 K (Hartree): -421.774184
Internal energy at 298.15 K (Hartree): -421.768397
Enthalpy at 298.15 K (Hartree): -421.767453
Free energy at 298.15 K (Hartree): -421.803961
Heat capacity at 298.15 K (cal/mol K): 25.428
Atomization energy at 0 K (kcal/mol): -1703.9617839421
Atomization energy at 298.15 K (kcal/mol): -1715.44017857
Atomization enthalpy at 298.15 K (kcal/mol): -1724.923094578
Atomization free energy at 298.15 K (kcal/mol): -1586.507159358