Molecule SMILES: CC1(C)C2CC1C2(C)C
Rotational constants A, B, C (GHz): 2.64058, 1.49894, 1.11063
Dipole moment mu (Debye): 0.1005
Isotropic polarizability alpha (Bohr^3): 93.69
HOMO energy (Hartree): -0.2731
LUMO energy (Hartree): 0.0957
HOMO-LUMO gap (Hartree): 0.3688
Electronic spatial extent r2 (Bohr^2): 1230.8746
Zero-point vibrational energy (Hartree): 0.228323
Internal energy at 0 K (Hartree): -352.289541
Internal energy at 298.15 K (Hartree): -352.279902
Enthalpy at 298.15 K (Hartree): -352.278958
Free energy at 298.15 K (Hartree): -352.322871
Heat capacity at 298.15 K (cal/mol K): 39.044
Atomization energy at 0 K (kcal/mol): -2299.334165525
Atomization energy at 298.15 K (kcal/mol): -2315.5050724551
Atomization enthalpy at 298.15 K (kcal/mol): -2329.731956503
Atomization free energy at 298.15 K (kcal/mol): -2131.1372806741