Molecule SMILES: CC1(C)C2CC2C1(C)C
Rotational constants A, B, C (GHz): 1.80452, 1.76412, 1.4595
Dipole moment mu (Debye): 0.2285
Isotropic polarizability alpha (Bohr^3): 91.65
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3278
Electronic spatial extent r2 (Bohr^2): 1148.8516
Zero-point vibrational energy (Hartree): 0.227261
Internal energy at 0 K (Hartree): -352.338159
Internal energy at 298.15 K (Hartree): -352.328247
Enthalpy at 298.15 K (Hartree): -352.327303
Free energy at 298.15 K (Hartree): -352.371438
Heat capacity at 298.15 K (cal/mol K): 40.115
Atomization energy at 0 K (kcal/mol): -2329.8423980871
Atomization energy at 298.15 K (kcal/mol): -2345.8419950601
Atomization enthalpy at 298.15 K (kcal/mol): -2360.068879108
Atomization free energy at 298.15 K (kcal/mol): -2161.6135102771