Molecule SMILES: CCC1CCC2(C)CC12
Rotational constants A, B, C (GHz): 3.61455, 1.00215, 0.89654
Dipole moment mu (Debye): 0.1658
Isotropic polarizability alpha (Bohr^3): 92.72
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0864
HOMO-LUMO gap (Hartree): 0.3377
Electronic spatial extent r2 (Bohr^2): 1455.5854
Zero-point vibrational energy (Hartree): 0.22994
Internal energy at 0 K (Hartree): -352.374951
Internal energy at 298.15 K (Hartree): -352.365468
Enthalpy at 298.15 K (Hartree): -352.364524
Free energy at 298.15 K (Hartree): -352.408754
Heat capacity at 298.15 K (cal/mol K): 37.395
Atomization energy at 0 K (kcal/mol): -2352.9297092151
Atomization energy at 298.15 K (kcal/mol): -2369.1985075491
Atomization enthalpy at 298.15 K (kcal/mol): -2383.425391597
Atomization free energy at 298.15 K (kcal/mol): -2185.029636121