Molecule SMILES: C1C2OC3C1C21COC31
Rotational constants A, B, C (GHz): 3.55607, 1.85306, 1.60846
Dipole moment mu (Debye): 1.8248
Isotropic polarizability alpha (Bohr^3): 71.15
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 859.5919
Zero-point vibrational energy (Hartree): 0.138429
Internal energy at 0 K (Hartree): -421.717147
Internal energy at 298.15 K (Hartree): -421.711273
Enthalpy at 298.15 K (Hartree): -421.710329
Free energy at 298.15 K (Hartree): -421.747045
Heat capacity at 298.15 K (cal/mol K): 25.382
Atomization energy at 0 K (kcal/mol): -1668.1705531091
Atomization energy at 298.15 K (kcal/mol): -1679.594354454
Atomization enthalpy at 298.15 K (kcal/mol): -1689.077270462
Atomization free energy at 298.15 K (kcal/mol): -1550.791857114