Molecule SMILES: C1C2OC3C2C2OC1C32
Rotational constants A, B, C (GHz): 3.1469, 2.168, 1.80624
Dipole moment mu (Debye): 0.714
Isotropic polarizability alpha (Bohr^3): 68.74
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 803.0009
Zero-point vibrational energy (Hartree): 0.139661
Internal energy at 0 K (Hartree): -421.765901
Internal energy at 298.15 K (Hartree): -421.760401
Enthalpy at 298.15 K (Hartree): -421.759457
Free energy at 298.15 K (Hartree): -421.795451
Heat capacity at 298.15 K (cal/mol K): 24.314
Atomization energy at 0 K (kcal/mol): -1698.7641268951
Atomization energy at 298.15 K (kcal/mol): -1710.422616606
Atomization enthalpy at 298.15 K (kcal/mol): -1719.905532614
Atomization free energy at 298.15 K (kcal/mol): -1581.167057768