Molecule SMILES: CC12CCCC3OC1C23
Rotational constants A, B, C (GHz): 2.65071, 1.81267, 1.36455
Dipole moment mu (Debye): 1.5598
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0869
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 1027.31
Zero-point vibrational energy (Hartree): 0.18471
Internal energy at 0 K (Hartree): -387.070587
Internal energy at 298.15 K (Hartree): -387.063033
Enthalpy at 298.15 K (Hartree): -387.062089
Free energy at 298.15 K (Hartree): -387.101976
Heat capacity at 298.15 K (cal/mol K): 31.364
Atomization energy at 0 K (kcal/mol): -2025.9479470041
Atomization energy at 298.15 K (kcal/mol): -2039.8723717141
Atomization enthalpy at 298.15 K (kcal/mol): -2051.727271742
Atomization free energy at 298.15 K (kcal/mol): -1883.0189670561