Molecule SMILES: CC12CC1CC21CCC1
Rotational constants A, B, C (GHz): 2.7623, 1.4119, 1.23104
Dipole moment mu (Debye): 0.3094
Isotropic polarizability alpha (Bohr^3): 89.37
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.087
HOMO-LUMO gap (Hartree): 0.3252
Electronic spatial extent r2 (Bohr^2): 1161.9874
Zero-point vibrational energy (Hartree): 0.206327
Internal energy at 0 K (Hartree): -351.123278
Internal energy at 298.15 K (Hartree): -351.114658
Enthalpy at 298.15 K (Hartree): -351.113714
Free energy at 298.15 K (Hartree): -351.156097
Heat capacity at 298.15 K (cal/mol K): 34.601
Atomization energy at 0 K (kcal/mol): -2195.3452565721
Atomization energy at 298.15 K (kcal/mol): -2210.3784896851
Atomization enthalpy at 298.15 K (kcal/mol): -2223.419381723
Atomization free energy at 298.15 K (kcal/mol): -2040.198676394