Molecule SMILES: CCC1C(C)C1(C)CC
Rotational constants A, B, C (GHz): 2.52929, 0.94553, 0.87599
Dipole moment mu (Debye): 0.0584
Isotropic polarizability alpha (Bohr^3): 96.79
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3274
Electronic spatial extent r2 (Bohr^2): 1586.279
Zero-point vibrational energy (Hartree): 0.249854
Internal energy at 0 K (Hartree): -353.561924
Internal energy at 298.15 K (Hartree): -353.550192
Enthalpy at 298.15 K (Hartree): -353.549248
Free energy at 298.15 K (Hartree): -353.598706
Heat capacity at 298.15 K (cal/mol K): 43.25
Atomization energy at 0 K (kcal/mol): -2469.914329558
Atomization energy at 298.15 K (kcal/mol): -2486.5489656391
Atomization enthalpy at 298.15 K (kcal/mol): -2501.961841697
Atomization free energy at 298.15 K (kcal/mol): -2290.512644003