Molecule SMILES: CC1C2OCCCOC12
Rotational constants A, B, C (GHz): 2.58584, 1.53596, 1.23558
Dipole moment mu (Debye): 1.7101
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1114.161
Zero-point vibrational energy (Hartree): 0.183716
Internal energy at 0 K (Hartree): -424.205482
Internal energy at 298.15 K (Hartree): -424.197107
Enthalpy at 298.15 K (Hartree): -424.196162
Free energy at 298.15 K (Hartree): -424.238214
Heat capacity at 298.15 K (cal/mol K): 32.629
Atomization energy at 0 K (kcal/mol): -1973.9199207961
Atomization energy at 298.15 K (kcal/mol): -1987.3285331081
Atomization enthalpy at 298.15 K (kcal/mol): -1999.182805627
Atomization free energy at 298.15 K (kcal/mol): -1831.5776617631