Molecule SMILES: O=CC1CCCC2CC12
Rotational constants A, B, C (GHz): 2.89567, 1.24856, 0.97472
Dipole moment mu (Debye): 3.0134
Isotropic polarizability alpha (Bohr^3): 82.35
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1248.4245
Zero-point vibrational energy (Hartree): 0.184326
Internal energy at 0 K (Hartree): -387.105249
Internal energy at 298.15 K (Hartree): -387.096902
Enthalpy at 298.15 K (Hartree): -387.095958
Free energy at 298.15 K (Hartree): -387.138733
Heat capacity at 298.15 K (cal/mol K): 32.2
Atomization energy at 0 K (kcal/mol): -2047.6986639621
Atomization energy at 298.15 K (kcal/mol): -2061.125474035
Atomization enthalpy at 298.15 K (kcal/mol): -2072.980374063
Atomization free energy at 298.15 K (kcal/mol): -1906.0843153691