Molecule SMILES: OC1CC2OCC12O
Rotational constants A, B, C (GHz): 2.63233, 2.21349, 1.82361
Dipole moment mu (Debye): 1.0044
Isotropic polarizability alpha (Bohr^3): 59.6
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 805.9634
Zero-point vibrational energy (Hartree): 0.129345
Internal energy at 0 K (Hartree): -420.82857
Internal energy at 298.15 K (Hartree): -420.820858
Enthalpy at 298.15 K (Hartree): -420.819914
Free energy at 298.15 K (Hartree): -420.861062
Heat capacity at 298.15 K (cal/mol K): 28.711
Atomization energy at 0 K (kcal/mol): -1505.2616866011
Atomization energy at 298.15 K (kcal/mol): -1514.642318642
Atomization enthalpy at 298.15 K (kcal/mol): -1523.532866154
Atomization free energy at 298.15 K (kcal/mol): -1398.381843685