Molecule SMILES: CC1OC11C2OC2C1O
Rotational constants A, B, C (GHz): 2.69659, 1.42517, 1.22305
Dipole moment mu (Debye): 1.2933
Isotropic polarizability alpha (Bohr^3): 67.95
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 1077.5381
Zero-point vibrational energy (Hartree): 0.133802
Internal energy at 0 K (Hartree): -458.894656
Internal energy at 298.15 K (Hartree): -458.886348
Enthalpy at 298.15 K (Hartree): -458.885404
Free energy at 298.15 K (Hartree): -458.92757
Heat capacity at 298.15 K (cal/mol K): 31.363
Atomization energy at 0 K (kcal/mol): -1642.8831954271
Atomization energy at 298.15 K (kcal/mol): -1652.779012357
Atomization enthalpy at 298.15 K (kcal/mol): -1662.261928365
Atomization free energy at 298.15 K (kcal/mol): -1527.141042904