Molecule SMILES: C1C2OC22CCCCC12
Rotational constants A, B, C (GHz): 2.85793, 1.62509, 1.19167
Dipole moment mu (Debye): 2.0063
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 1087.3933
Zero-point vibrational energy (Hartree): 0.185213
Internal energy at 0 K (Hartree): -387.078973
Internal energy at 298.15 K (Hartree): -387.071588
Enthalpy at 298.15 K (Hartree): -387.070644
Free energy at 298.15 K (Hartree): -387.110484
Heat capacity at 298.15 K (cal/mol K): 30.667
Atomization energy at 0 K (kcal/mol): -2031.2102374781
Atomization energy at 298.15 K (kcal/mol): -2045.240711209
Atomization enthalpy at 298.15 K (kcal/mol): -2057.095611237
Atomization free energy at 298.15 K (kcal/mol): -1888.357813628