Molecule SMILES: CC1CC2CC3C1C23O
Rotational constants A, B, C (GHz): 2.77151, 1.46769, 1.40949
Dipole moment mu (Debye): 1.1703
Isotropic polarizability alpha (Bohr^3): 80.92
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1063.1341
Zero-point vibrational energy (Hartree): 0.184154
Internal energy at 0 K (Hartree): -387.070905
Internal energy at 298.15 K (Hartree): -387.062932
Enthalpy at 298.15 K (Hartree): -387.061988
Free energy at 298.15 K (Hartree): -387.102776
Heat capacity at 298.15 K (cal/mol K): 32.685
Atomization energy at 0 K (kcal/mol): -2026.147494866
Atomization energy at 298.15 K (kcal/mol): -2039.8089933051
Atomization enthalpy at 298.15 K (kcal/mol): -2051.663893333
Atomization free energy at 298.15 K (kcal/mol): -1883.5209742561