Molecule SMILES: OC1CC2OC3C2CC13
Rotational constants A, B, C (GHz): 2.66626, 1.92491, 1.71585
Dipole moment mu (Debye): 2.6098
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 893.2258
Zero-point vibrational energy (Hartree): 0.16287
Internal energy at 0 K (Hartree): -422.999658
Internal energy at 298.15 K (Hartree): -422.993193
Enthalpy at 298.15 K (Hartree): -422.992249
Free energy at 298.15 K (Hartree): -423.030044
Heat capacity at 298.15 K (cal/mol K): 28.079
Atomization energy at 0 K (kcal/mol): -1845.1061282941
Atomization energy at 298.15 K (kcal/mol): -1857.936177308
Atomization enthalpy at 298.15 K (kcal/mol): -1868.605085326
Atomization free energy at 298.15 K (kcal/mol): -1714.662694919