Molecule SMILES: CC1C2CC2C(C)C1C
Rotational constants A, B, C (GHz): 2.24154, 1.57756, 1.1654
Dipole moment mu (Debye): 0.3147
Isotropic polarizability alpha (Bohr^3): 91.09
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3345
Electronic spatial extent r2 (Bohr^2): 1214.3498
Zero-point vibrational energy (Hartree): 0.230039
Internal energy at 0 K (Hartree): -352.364242
Internal energy at 298.15 K (Hartree): -352.354832
Enthalpy at 298.15 K (Hartree): -352.353888
Free energy at 298.15 K (Hartree): -352.397564
Heat capacity at 298.15 K (cal/mol K): 37.727
Atomization energy at 0 K (kcal/mol): -2346.209715334
Atomization energy at 298.15 K (kcal/mol): -2362.5243218251
Atomization enthalpy at 298.15 K (kcal/mol): -2376.751205873
Atomization free energy at 298.15 K (kcal/mol): -2178.007810411