Molecule SMILES: CCOC1C2C3CC2C13
Rotational constants A, B, C (GHz): 5.51124, 0.88132, 0.86876
Dipole moment mu (Debye): 0.9243
Isotropic polarizability alpha (Bohr^3): 84.28
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0946
HOMO-LUMO gap (Hartree): 0.3378
Electronic spatial extent r2 (Bohr^2): 1444.5032
Zero-point vibrational energy (Hartree): 0.182408
Internal energy at 0 K (Hartree): -387.008288
Internal energy at 298.15 K (Hartree): -386.999969
Enthalpy at 298.15 K (Hartree): -386.999025
Free energy at 298.15 K (Hartree): -387.041898
Heat capacity at 298.15 K (cal/mol K): 31.796
Atomization energy at 0 K (kcal/mol): -1986.854763813
Atomization energy at 298.15 K (kcal/mol): -2000.299144138
Atomization enthalpy at 298.15 K (kcal/mol): -2012.154044166
Atomization free energy at 298.15 K (kcal/mol): -1845.319481354