Molecule SMILES: OC1COC23CC12OC3
Rotational constants A, B, C (GHz): 2.81145, 1.72993, 1.50596
Dipole moment mu (Debye): 0.8292
Isotropic polarizability alpha (Bohr^3): 66.41
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0441
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 927.7869
Zero-point vibrational energy (Hartree): 0.136073
Internal energy at 0 K (Hartree): -458.885561
Internal energy at 298.15 K (Hartree): -458.878196
Enthalpy at 298.15 K (Hartree): -458.877251
Free energy at 298.15 K (Hartree): -458.917141
Heat capacity at 298.15 K (cal/mol K): 29.277
Atomization energy at 0 K (kcal/mol): -1637.1760010721
Atomization energy at 298.15 K (kcal/mol): -1647.663558989
Atomization enthalpy at 298.15 K (kcal/mol): -1657.145847488
Atomization free energy at 298.15 K (kcal/mol): -1520.5967515431