Molecule SMILES: CCC1CCC2CC12
Rotational constants A, B, C (GHz): 3.96536, 1.45769, 1.21667
Dipole moment mu (Debye): 0.1844
Isotropic polarizability alpha (Bohr^3): 81.03
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.3448
Electronic spatial extent r2 (Bohr^2): 1089.9951
Zero-point vibrational energy (Hartree): 0.202471
Internal energy at 0 K (Hartree): -313.0812
Internal energy at 298.15 K (Hartree): -313.073268
Enthalpy at 298.15 K (Hartree): -313.072324
Free energy at 298.15 K (Hartree): -313.113287
Heat capacity at 298.15 K (cal/mol K): 31.358
Atomization energy at 0 K (kcal/mol): -2072.7889838181
Atomization energy at 298.15 K (kcal/mol): -2087.36476287
Atomization enthalpy at 298.15 K (kcal/mol): -2099.813286412
Atomization free energy at 298.15 K (kcal/mol): -1926.3101854571