Molecule SMILES: C1C2CCC3CCC1C23
Rotational constants A, B, C (GHz): 2.21479, 2.18357, 1.45285
Dipole moment mu (Debye): 0.1958
Isotropic polarizability alpha (Bohr^3): 86.61
HOMO energy (Hartree): -0.2744
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3454
Electronic spatial extent r2 (Bohr^2): 1012.8147
Zero-point vibrational energy (Hartree): 0.211095
Internal energy at 0 K (Hartree): -351.176799
Internal energy at 298.15 K (Hartree): -351.169765
Enthalpy at 298.15 K (Hartree): -351.168821
Free energy at 298.15 K (Hartree): -351.207997
Heat capacity at 298.15 K (cal/mol K): 30.169
Atomization energy at 0 K (kcal/mol): -2228.9301657611
Atomization energy at 298.15 K (kcal/mol): -2244.9586281481
Atomization enthalpy at 298.15 K (kcal/mol): -2257.999520186
Atomization free energy at 298.15 K (kcal/mol): -2072.766393494