Molecule SMILES: CCOC1C2OCC12C
Rotational constants A, B, C (GHz): 3.24917, 1.04324, 0.93854
Dipole moment mu (Debye): 1.466
Isotropic polarizability alpha (Bohr^3): 79.87
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 1376.9685
Zero-point vibrational energy (Hartree): 0.180491
Internal energy at 0 K (Hartree): -424.175295
Internal energy at 298.15 K (Hartree): -424.165688
Enthalpy at 298.15 K (Hartree): -424.164743
Free energy at 298.15 K (Hartree): -424.210176
Heat capacity at 298.15 K (cal/mol K): 35.05
Atomization energy at 0 K (kcal/mol): -1954.9773066131
Atomization energy at 298.15 K (kcal/mol): -1967.6128278371
Atomization enthalpy at 298.15 K (kcal/mol): -1979.467100356
Atomization free energy at 298.15 K (kcal/mol): -1813.983564421