Molecule SMILES: C1CC2(C1)C1CC2CC1
Rotational constants A, B, C (GHz): 3.14288, 1.4615, 1.31056
Dipole moment mu (Debye): 0.071
Isotropic polarizability alpha (Bohr^3): 88.52
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3552
Electronic spatial extent r2 (Bohr^2): 1100.1825
Zero-point vibrational energy (Hartree): 0.209126
Internal energy at 0 K (Hartree): -351.139551
Internal energy at 298.15 K (Hartree): -351.13198
Enthalpy at 298.15 K (Hartree): -351.131036
Free energy at 298.15 K (Hartree): -351.171352
Heat capacity at 298.15 K (cal/mol K): 31.699
Atomization energy at 0 K (kcal/mol): -2205.556710529
Atomization energy at 298.15 K (kcal/mol): -2221.2482005831
Atomization enthalpy at 298.15 K (kcal/mol): -2234.289092621
Atomization free energy at 298.15 K (kcal/mol): -2049.7713261891