Molecule SMILES: CC1C2CCC3C2C13O
Rotational constants A, B, C (GHz): 2.3223, 1.81093, 1.40815
Dipole moment mu (Debye): 1.211
Isotropic polarizability alpha (Bohr^3): 80.75
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 1032.43
Zero-point vibrational energy (Hartree): 0.183716
Internal energy at 0 K (Hartree): -387.074701
Internal energy at 298.15 K (Hartree): -387.066542
Enthalpy at 298.15 K (Hartree): -387.065598
Free energy at 298.15 K (Hartree): -387.106729
Heat capacity at 298.15 K (cal/mol K): 33.051
Atomization energy at 0 K (kcal/mol): -2028.5295190301
Atomization energy at 298.15 K (kcal/mol): -2042.0743007951
Atomization enthalpy at 298.15 K (kcal/mol): -2053.929200823
Atomization free energy at 298.15 K (kcal/mol): -1886.001517333