Molecule SMILES: CC1C2CCC2C1(C)C
Rotational constants A, B, C (GHz): 2.07078, 1.61685, 1.2968
Dipole moment mu (Debye): 0.0853
Isotropic polarizability alpha (Bohr^3): 91.6
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3336
Electronic spatial extent r2 (Bohr^2): 1181.9016
Zero-point vibrational energy (Hartree): 0.228712
Internal energy at 0 K (Hartree): -352.340439
Internal energy at 298.15 K (Hartree): -352.330866
Enthalpy at 298.15 K (Hartree): -352.329922
Free energy at 298.15 K (Hartree): -352.37431
Heat capacity at 298.15 K (cal/mol K): 38.07
Atomization energy at 0 K (kcal/mol): -2331.273118607
Atomization energy at 298.15 K (kcal/mol): -2347.4854411311
Atomization enthalpy at 298.15 K (kcal/mol): -2361.712325179
Atomization free energy at 298.15 K (kcal/mol): -2163.415716125