Molecule SMILES: O=CCC1C2C3CC3C12
Rotational constants A, B, C (GHz): 4.13125, 0.92012, 0.85828
Dipole moment mu (Debye): 3.0347
Isotropic polarizability alpha (Bohr^3): 79.91
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.194
Electronic spatial extent r2 (Bohr^2): 1372.2917
Zero-point vibrational energy (Hartree): 0.158388
Internal energy at 0 K (Hartree): -385.811659
Internal energy at 298.15 K (Hartree): -385.803471
Enthalpy at 298.15 K (Hartree): -385.802527
Free energy at 298.15 K (Hartree): -385.84552
Heat capacity at 298.15 K (cal/mol K): 31.225
Atomization energy at 0 K (kcal/mol): -1863.8109165661
Atomization energy at 298.15 K (kcal/mol): -1875.5603950821
Atomization enthalpy at 298.15 K (kcal/mol): -1886.2293031
Atomization free energy at 298.15 K (kcal/mol): -1735.804100638