Molecule SMILES: CCC1C2CCC12CC
Rotational constants A, B, C (GHz): 2.2824, 1.17019, 0.93512
Dipole moment mu (Debye): 0.2302
Isotropic polarizability alpha (Bohr^3): 93.24
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 1441.4093
Zero-point vibrational energy (Hartree): 0.228774
Internal energy at 0 K (Hartree): -352.340792
Internal energy at 298.15 K (Hartree): -352.330737
Enthalpy at 298.15 K (Hartree): -352.329793
Free energy at 298.15 K (Hartree): -352.375882
Heat capacity at 298.15 K (cal/mol K): 38.18
Atomization energy at 0 K (kcal/mol): -2331.4946292841
Atomization energy at 298.15 K (kcal/mol): -2347.4044924701
Atomization enthalpy at 298.15 K (kcal/mol): -2361.631376518
Atomization free energy at 298.15 K (kcal/mol): -2164.402160273