Molecule SMILES: CC12CC(C1)CC1CC21
Rotational constants A, B, C (GHz): 2.41725, 1.88738, 1.38113
Dipole moment mu (Debye): 0.1241
Isotropic polarizability alpha (Bohr^3): 88.05
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.338
Electronic spatial extent r2 (Bohr^2): 1052.4204
Zero-point vibrational energy (Hartree): 0.208799
Internal energy at 0 K (Hartree): -351.149227
Internal energy at 298.15 K (Hartree): -351.141579
Enthalpy at 298.15 K (Hartree): -351.140635
Free energy at 298.15 K (Hartree): -351.180519
Heat capacity at 298.15 K (cal/mol K): 32.865
Atomization energy at 0 K (kcal/mol): -2211.628487613
Atomization energy at 298.15 K (kcal/mol): -2227.2716594741
Atomization enthalpy at 298.15 K (kcal/mol): -2240.312551512
Atomization free energy at 298.15 K (kcal/mol): -2055.5237011921