Molecule SMILES: CC12CCCC1C1OC21
Rotational constants A, B, C (GHz): 2.30086, 1.89, 1.44935
Dipole moment mu (Debye): 1.7048
Isotropic polarizability alpha (Bohr^3): 80.38
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.3339
Electronic spatial extent r2 (Bohr^2): 1015.578
Zero-point vibrational energy (Hartree): 0.183904
Internal energy at 0 K (Hartree): -387.069898
Internal energy at 298.15 K (Hartree): -387.062161
Enthalpy at 298.15 K (Hartree): -387.061217
Free energy at 298.15 K (Hartree): -387.101591
Heat capacity at 298.15 K (cal/mol K): 31.744
Atomization energy at 0 K (kcal/mol): -2025.5155933031
Atomization energy at 298.15 K (kcal/mol): -2039.3251838661
Atomization enthalpy at 298.15 K (kcal/mol): -2051.180083894
Atomization free energy at 298.15 K (kcal/mol): -1882.7773760911