Molecule SMILES: CC1C2CC1(C)C2(C)C
Rotational constants A, B, C (GHz): 2.30812, 1.37434, 1.29603
Dipole moment mu (Debye): 0.2085
Isotropic polarizability alpha (Bohr^3): 93.7
HOMO energy (Hartree): -0.2731
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3578
Electronic spatial extent r2 (Bohr^2): 1223.3527
Zero-point vibrational energy (Hartree): 0.227315
Internal energy at 0 K (Hartree): -352.315332
Internal energy at 298.15 K (Hartree): -352.304964
Enthalpy at 298.15 K (Hartree): -352.30402
Free energy at 298.15 K (Hartree): -352.350187
Heat capacity at 298.15 K (cal/mol K): 39.875
Atomization energy at 0 K (kcal/mol): -2315.5182501441
Atomization energy at 298.15 K (kcal/mol): -2331.2317030131
Atomization enthalpy at 298.15 K (kcal/mol): -2345.458587061
Atomization free energy at 298.15 K (kcal/mol): -2148.2783165181