Molecule SMILES: CCC(C)C1C2CC1C2
Rotational constants A, B, C (GHz): 3.27071, 0.96217, 0.87561
Dipole moment mu (Debye): 0.0912
Isotropic polarizability alpha (Bohr^3): 93.5
HOMO energy (Hartree): -0.2851
LUMO energy (Hartree): 0.0878
HOMO-LUMO gap (Hartree): 0.3729
Electronic spatial extent r2 (Bohr^2): 1494.8649
Zero-point vibrational energy (Hartree): 0.2296
Internal energy at 0 K (Hartree): -352.312025
Internal energy at 298.15 K (Hartree): -352.302567
Enthalpy at 298.15 K (Hartree): -352.301623
Free energy at 298.15 K (Hartree): -352.346593
Heat capacity at 298.15 K (cal/mol K): 36.72
Atomization energy at 0 K (kcal/mol): -2313.443077881
Atomization energy at 298.15 K (kcal/mol): -2329.7275639401
Atomization enthalpy at 298.15 K (kcal/mol): -2343.954447988
Atomization free energy at 298.15 K (kcal/mol): -2146.023049172