Molecule SMILES: CC12OCC11CC2OC1
Rotational constants A, B, C (GHz): 2.65674, 1.97863, 1.57531
Dipole moment mu (Debye): 2.3446
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0451
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 922.1508
Zero-point vibrational energy (Hartree): 0.159509
Internal energy at 0 K (Hartree): -422.903194
Internal energy at 298.15 K (Hartree): -422.895967
Enthalpy at 298.15 K (Hartree): -422.895023
Free energy at 298.15 K (Hartree): -422.934182
Heat capacity at 298.15 K (cal/mol K): 30.282
Atomization energy at 0 K (kcal/mol): -1784.5741001181
Atomization energy at 298.15 K (kcal/mol): -1796.9259872741
Atomization enthalpy at 298.15 K (kcal/mol): -1807.594895292
Atomization free energy at 298.15 K (kcal/mol): -1654.5084271611