Molecule SMILES: CC1OCC1C1COC1
Rotational constants A, B, C (GHz): 3.15357, 1.0946, 0.88075
Dipole moment mu (Debye): 0.4333
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 1340.5825
Zero-point vibrational energy (Hartree): 0.182399
Internal energy at 0 K (Hartree): -424.182066
Internal energy at 298.15 K (Hartree): -424.172892
Enthalpy at 298.15 K (Hartree): -424.171948
Free energy at 298.15 K (Hartree): -424.217617
Heat capacity at 298.15 K (cal/mol K): 32.728
Atomization energy at 0 K (kcal/mol): -1959.2261700521
Atomization energy at 298.15 K (kcal/mol): -1972.1334026731
Atomization enthalpy at 298.15 K (kcal/mol): -1983.988302701
Atomization free energy at 298.15 K (kcal/mol): -1818.6528588901