Molecule SMILES: CCC1CC1(C)C(C)C
Rotational constants A, B, C (GHz): 2.86053, 0.87153, 0.84256
Dipole moment mu (Debye): 0.0819
Isotropic polarizability alpha (Bohr^3): 96.55
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3348
Electronic spatial extent r2 (Bohr^2): 1631.7612
Zero-point vibrational energy (Hartree): 0.250005
Internal energy at 0 K (Hartree): -353.562709
Internal energy at 298.15 K (Hartree): -353.551263
Enthalpy at 298.15 K (Hartree): -353.550319
Free energy at 298.15 K (Hartree): -353.59886
Heat capacity at 298.15 K (cal/mol K): 43.104
Atomization energy at 0 K (kcal/mol): -2470.406924123
Atomization energy at 298.15 K (kcal/mol): -2487.2210277781
Atomization enthalpy at 298.15 K (kcal/mol): -2502.633903836
Atomization free energy at 298.15 K (kcal/mol): -2290.6092803891