Molecule SMILES: CC1C2C1(C)CC2(C)C
Rotational constants A, B, C (GHz): 2.49694, 1.28948, 1.04765
Dipole moment mu (Debye): 0.233
Isotropic polarizability alpha (Bohr^3): 93.71
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0897
HOMO-LUMO gap (Hartree): 0.3276
Electronic spatial extent r2 (Bohr^2): 1327.0732
Zero-point vibrational energy (Hartree): 0.226986
Internal energy at 0 K (Hartree): -352.347718
Internal energy at 298.15 K (Hartree): -352.33742
Enthalpy at 298.15 K (Hartree): -352.336476
Free energy at 298.15 K (Hartree): -352.381766
Heat capacity at 298.15 K (cal/mol K): 40.201
Atomization energy at 0 K (kcal/mol): -2335.840756618
Atomization energy at 298.15 K (kcal/mol): -2351.5981351171
Atomization enthalpy at 298.15 K (kcal/mol): -2365.825019165
Atomization free energy at 298.15 K (kcal/mol): -2168.0944232291