Molecule SMILES: CCC1OCC2OCC12
Rotational constants A, B, C (GHz): 3.26709, 1.23424, 1.03316
Dipole moment mu (Debye): 2.1081
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3244
Electronic spatial extent r2 (Bohr^2): 1232.0396
Zero-point vibrational energy (Hartree): 0.183772
Internal energy at 0 K (Hartree): -424.218488
Internal energy at 298.15 K (Hartree): -424.210105
Enthalpy at 298.15 K (Hartree): -424.209161
Free energy at 298.15 K (Hartree): -424.251685
Heat capacity at 298.15 K (cal/mol K): 31.937
Atomization energy at 0 K (kcal/mol): -1982.08130285
Atomization energy at 298.15 K (kcal/mol): -1995.48489509
Atomization enthalpy at 298.15 K (kcal/mol): -2007.339795118
Atomization free energy at 298.15 K (kcal/mol): -1840.030835502