Molecule SMILES: C1C2OC22CCCOC12
Rotational constants A, B, C (GHz): 2.93033, 1.71855, 1.2493
Dipole moment mu (Debye): 1.6847
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 1020.7081
Zero-point vibrational energy (Hartree): 0.161132
Internal energy at 0 K (Hartree): -422.997207
Internal energy at 298.15 K (Hartree): -422.990071
Enthalpy at 298.15 K (Hartree): -422.989127
Free energy at 298.15 K (Hartree): -423.028511
Heat capacity at 298.15 K (cal/mol K): 29.161
Atomization energy at 0 K (kcal/mol): -1843.5681037351
Atomization energy at 298.15 K (kcal/mol): -1855.9770942101
Atomization enthalpy at 298.15 K (kcal/mol): -1866.646002228
Atomization free energy at 298.15 K (kcal/mol): -1713.7007236221