Molecule SMILES: CC(C)C1CC2CCC12
Rotational constants A, B, C (GHz): 2.96131, 1.13868, 0.96253
Dipole moment mu (Debye): 0.1023
Isotropic polarizability alpha (Bohr^3): 92.04
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3357
Electronic spatial extent r2 (Bohr^2): 1374.6509
Zero-point vibrational energy (Hartree): 0.229372
Internal energy at 0 K (Hartree): -352.339172
Internal energy at 298.15 K (Hartree): -352.329676
Enthalpy at 298.15 K (Hartree): -352.328732
Free energy at 298.15 K (Hartree): -352.373604
Heat capacity at 298.15 K (cal/mol K): 36.953
Atomization energy at 0 K (kcal/mol): -2330.4780647041
Atomization energy at 298.15 K (kcal/mol): -2346.7387054211
Atomization enthalpy at 298.15 K (kcal/mol): -2360.965589469
Atomization free energy at 298.15 K (kcal/mol): -2162.9726947711