Molecule SMILES: CCCC1CC1(C)CC
Rotational constants A, B, C (GHz): 4.1619, 0.65818, 0.62747
Dipole moment mu (Debye): 0.0856
Isotropic polarizability alpha (Bohr^3): 97.67
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3388
Electronic spatial extent r2 (Bohr^2): 1984.242
Zero-point vibrational energy (Hartree): 0.250225
Internal energy at 0 K (Hartree): -353.562915
Internal energy at 298.15 K (Hartree): -353.551385
Enthalpy at 298.15 K (Hartree): -353.55044
Free energy at 298.15 K (Hartree): -353.59985
Heat capacity at 298.15 K (cal/mol K): 42.516
Atomization energy at 0 K (kcal/mol): -2470.536190977
Atomization energy at 298.15 K (kcal/mol): -2487.2975838761
Atomization enthalpy at 298.15 K (kcal/mol): -2502.709832425
Atomization free energy at 298.15 K (kcal/mol): -2291.2305142991