Molecule SMILES: CC1C2(C)CC1(C)C2
Rotational constants A, B, C (GHz): 2.88523, 1.9259, 1.45864
Dipole moment mu (Debye): 0.1144
Isotropic polarizability alpha (Bohr^3): 83.2
HOMO energy (Hartree): -0.2773
LUMO energy (Hartree): 0.0905
HOMO-LUMO gap (Hartree): 0.3678
Electronic spatial extent r2 (Bohr^2): 995.4561
Zero-point vibrational energy (Hartree): 0.199454
Internal energy at 0 K (Hartree): -313.040661
Internal energy at 298.15 K (Hartree): -313.031951
Enthalpy at 298.15 K (Hartree): -313.031007
Free energy at 298.15 K (Hartree): -313.072937
Heat capacity at 298.15 K (cal/mol K): 34.071
Atomization energy at 0 K (kcal/mol): -2047.350396467
Atomization energy at 298.15 K (kcal/mol): -2061.4379735171
Atomization enthalpy at 298.15 K (kcal/mol): -2073.886497059
Atomization free energy at 298.15 K (kcal/mol): -1900.9901973071