Molecule SMILES: CCCC12CC3CC1C23
Rotational constants A, B, C (GHz): 4.1881, 0.91557, 0.89505
Dipole moment mu (Debye): 0.2343
Isotropic polarizability alpha (Bohr^3): 89.68
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.092
HOMO-LUMO gap (Hartree): 0.3295
Electronic spatial extent r2 (Bohr^2): 1457.5219
Zero-point vibrational energy (Hartree): 0.206568
Internal energy at 0 K (Hartree): -351.114435
Internal energy at 298.15 K (Hartree): -351.105736
Enthalpy at 298.15 K (Hartree): -351.104792
Free energy at 298.15 K (Hartree): -351.148154
Heat capacity at 298.15 K (cal/mol K): 34.049
Atomization energy at 0 K (kcal/mol): -2189.7961944851
Atomization energy at 298.15 K (kcal/mol): -2204.7798543871
Atomization enthalpy at 298.15 K (kcal/mol): -2217.820746425
Atomization free energy at 298.15 K (kcal/mol): -2035.214372407