Molecule SMILES: CCCC12CC1C(C)C2
Rotational constants A, B, C (GHz): 4.50877, 0.76786, 0.73127
Dipole moment mu (Debye): 0.2516
Isotropic polarizability alpha (Bohr^3): 93.89
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0881
HOMO-LUMO gap (Hartree): 0.3285
Electronic spatial extent r2 (Bohr^2): 1719.9193
Zero-point vibrational energy (Hartree): 0.22853
Internal energy at 0 K (Hartree): -352.342668
Internal energy at 298.15 K (Hartree): -352.332619
Enthalpy at 298.15 K (Hartree): -352.331675
Free energy at 298.15 K (Hartree): -352.377734
Heat capacity at 298.15 K (cal/mol K): 38.252
Atomization energy at 0 K (kcal/mol): -2332.671836168
Atomization energy at 298.15 K (kcal/mol): -2348.5854644081
Atomization enthalpy at 298.15 K (kcal/mol): -2362.812348456
Atomization free energy at 298.15 K (kcal/mol): -2165.564306941