Molecule SMILES: CCC12CC1CC2(C)C
Rotational constants A, B, C (GHz): 2.38157, 1.32183, 1.14359
Dipole moment mu (Debye): 0.349
Isotropic polarizability alpha (Bohr^3): 92.34
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3275
Electronic spatial extent r2 (Bohr^2): 1279.1457
Zero-point vibrational energy (Hartree): 0.228162
Internal energy at 0 K (Hartree): -352.342278
Internal energy at 298.15 K (Hartree): -352.332365
Enthalpy at 298.15 K (Hartree): -352.331421
Free energy at 298.15 K (Hartree): -352.376389
Heat capacity at 298.15 K (cal/mol K): 39.104
Atomization energy at 0 K (kcal/mol): -2332.4271076581
Atomization energy at 298.15 K (kcal/mol): -2348.4260771221
Atomization enthalpy at 298.15 K (kcal/mol): -2362.65296117
Atomization free energy at 298.15 K (kcal/mol): -2164.7203073361