Molecule SMILES: CC1CCCC1(C)C
Rotational constants A, B, C (GHz): 2.29397, 2.10914, 1.50792
Dipole moment mu (Debye): 0.0658
Isotropic polarizability alpha (Bohr^3): 83.8
HOMO energy (Hartree): -0.2896
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3616
Electronic spatial extent r2 (Bohr^2): 1016.99
Zero-point vibrational energy (Hartree): 0.223818
Internal energy at 0 K (Hartree): -314.301233
Internal energy at 298.15 K (Hartree): -314.292034
Enthalpy at 298.15 K (Hartree): -314.29109
Free energy at 298.15 K (Hartree): -314.334217
Heat capacity at 298.15 K (cal/mol K): 35.853
Atomization energy at 0 K (kcal/mol): -2210.5190517011
Atomization energy at 298.15 K (kcal/mol): -2226.0768823381
Atomization enthalpy at 298.15 K (kcal/mol): -2239.71139789
Atomization free energy at 298.15 K (kcal/mol): -2051.2321671411