Molecule SMILES: C1CC1C1CC11CCC1
Rotational constants A, B, C (GHz): 3.22926, 1.02281, 0.91314
Dipole moment mu (Debye): 0.1087
Isotropic polarizability alpha (Bohr^3): 91.03
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0927
HOMO-LUMO gap (Hartree): 0.3318
Electronic spatial extent r2 (Bohr^2): 1409.4863
Zero-point vibrational energy (Hartree): 0.206268
Internal energy at 0 K (Hartree): -351.116956
Internal energy at 298.15 K (Hartree): -351.108012
Enthalpy at 298.15 K (Hartree): -351.107068
Free energy at 298.15 K (Hartree): -351.151266
Heat capacity at 298.15 K (cal/mol K): 34.681
Atomization energy at 0 K (kcal/mol): -2191.3781446741
Atomization energy at 298.15 K (kcal/mol): -2206.2080648711
Atomization enthalpy at 298.15 K (kcal/mol): -2219.248956909
Atomization free energy at 298.15 K (kcal/mol): -2037.1671804151