Molecule SMILES: CCC1CC2C(C)C12
Rotational constants A, B, C (GHz): 3.39037, 1.45516, 1.27605
Dipole moment mu (Debye): 0.1865
Isotropic polarizability alpha (Bohr^3): 81.82
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3286
Electronic spatial extent r2 (Bohr^2): 1095.1606
Zero-point vibrational energy (Hartree): 0.200687
Internal energy at 0 K (Hartree): -313.04578
Internal energy at 298.15 K (Hartree): -313.03722
Enthalpy at 298.15 K (Hartree): -313.036276
Free energy at 298.15 K (Hartree): -313.078536
Heat capacity at 298.15 K (cal/mol K): 32.957
Atomization energy at 0 K (kcal/mol): -2050.562615038
Atomization energy at 298.15 K (kcal/mol): -2064.7443184381
Atomization enthalpy at 298.15 K (kcal/mol): -2077.19284198
Atomization free energy at 298.15 K (kcal/mol): -1904.503620198