Molecule SMILES: CCOC1C2COC12C
Rotational constants A, B, C (GHz): 2.82617, 1.12485, 1.0189
Dipole moment mu (Debye): 1.4575
Isotropic polarizability alpha (Bohr^3): 79.62
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 1317.8099
Zero-point vibrational energy (Hartree): 0.180447
Internal energy at 0 K (Hartree): -424.179507
Internal energy at 298.15 K (Hartree): -424.169901
Enthalpy at 298.15 K (Hartree): -424.168957
Free energy at 298.15 K (Hartree): -424.214462
Heat capacity at 298.15 K (cal/mol K): 35.1
Atomization energy at 0 K (kcal/mol): -1957.6203745211
Atomization energy at 298.15 K (kcal/mol): -1970.256523254
Atomization enthalpy at 298.15 K (kcal/mol): -1982.111423282
Atomization free energy at 298.15 K (kcal/mol): -1816.6730679951