Molecule SMILES: CC1OCC2OC12
Rotational constants A, B, C (GHz): 4.5619, 2.92167, 2.14892
Dipole moment mu (Debye): 2.0839
Isotropic polarizability alpha (Bohr^3): 56.59
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0898
HOMO-LUMO gap (Hartree): 0.3436
Electronic spatial extent r2 (Bohr^2): 642.1606
Zero-point vibrational energy (Hartree): 0.125611
Internal energy at 0 K (Hartree): -345.639692
Internal energy at 298.15 K (Hartree): -345.633517
Enthalpy at 298.15 K (Hartree): -345.632573
Free energy at 298.15 K (Hartree): -345.66953
Heat capacity at 298.15 K (cal/mol K): 23.305
Atomization energy at 0 K (kcal/mol): -1427.2629454101
Atomization energy at 298.15 K (kcal/mol): -1436.71950604
Atomization enthalpy at 298.15 K (kcal/mol): -1445.017685056
Atomization free energy at 298.15 K (kcal/mol): -1328.100835685