Molecule SMILES: CC1OCCC2COC12
Rotational constants A, B, C (GHz): 2.23495, 1.86714, 1.16977
Dipole moment mu (Debye): 2.3556
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 1107.3118
Zero-point vibrational energy (Hartree): 0.184409
Internal energy at 0 K (Hartree): -424.217142
Internal energy at 298.15 K (Hartree): -424.209031
Enthalpy at 298.15 K (Hartree): -424.208087
Free energy at 298.15 K (Hartree): -424.249751
Heat capacity at 298.15 K (cal/mol K): 31.64
Atomization energy at 0 K (kcal/mol): -1981.2366757361
Atomization energy at 298.15 K (kcal/mol): -1994.810950424
Atomization enthalpy at 298.15 K (kcal/mol): -2006.665850452
Atomization free energy at 298.15 K (kcal/mol): -1838.817233096