Molecule SMILES: CC1CC2CC(C2)C1C
Rotational constants A, B, C (GHz): 2.39393, 1.58681, 1.23154
Dipole moment mu (Debye): 0.1412
Isotropic polarizability alpha (Bohr^3): 91.15
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.346
Electronic spatial extent r2 (Bohr^2): 1171.5592
Zero-point vibrational energy (Hartree): 0.232058
Internal energy at 0 K (Hartree): -352.363331
Internal energy at 298.15 K (Hartree): -352.354829
Enthalpy at 298.15 K (Hartree): -352.353884
Free energy at 298.15 K (Hartree): -352.395687
Heat capacity at 298.15 K (cal/mol K): 35.386
Atomization energy at 0 K (kcal/mol): -2345.6380546351
Atomization energy at 298.15 K (kcal/mol): -2362.5224392981
Atomization enthalpy at 298.15 K (kcal/mol): -2376.748695837
Atomization free energy at 298.15 K (kcal/mol): -2176.8299760181