Molecule SMILES: CC1C2CC3CCC1C23
Rotational constants A, B, C (GHz): 2.47483, 1.77298, 1.46001
Dipole moment mu (Debye): 0.1438
Isotropic polarizability alpha (Bohr^3): 87.29
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3356
Electronic spatial extent r2 (Bohr^2): 1044.4368
Zero-point vibrational energy (Hartree): 0.209092
Internal energy at 0 K (Hartree): -351.149529
Internal energy at 298.15 K (Hartree): -351.141794
Enthalpy at 298.15 K (Hartree): -351.14085
Free energy at 298.15 K (Hartree): -351.181851
Heat capacity at 298.15 K (cal/mol K): 31.892
Atomization energy at 0 K (kcal/mol): -2211.817995331
Atomization energy at 298.15 K (kcal/mol): -2227.4065739091
Atomization enthalpy at 298.15 K (kcal/mol): -2240.447465947
Atomization free energy at 298.15 K (kcal/mol): -2056.3595431801