Molecule SMILES: C1C2CCC3CCC12C3
Rotational constants A, B, C (GHz): 2.27172, 2.08668, 1.45975
Dipole moment mu (Debye): 0.1821
Isotropic polarizability alpha (Bohr^3): 87.8
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3253
Electronic spatial extent r2 (Bohr^2): 1015.4873
Zero-point vibrational energy (Hartree): 0.210753
Internal energy at 0 K (Hartree): -351.160138
Internal energy at 298.15 K (Hartree): -351.152983
Enthalpy at 298.15 K (Hartree): -351.152039
Free energy at 298.15 K (Hartree): -351.19112
Heat capacity at 298.15 K (cal/mol K): 31.237
Atomization energy at 0 K (kcal/mol): -2218.4752383121
Atomization energy at 298.15 K (kcal/mol): -2234.4277721101
Atomization enthalpy at 298.15 K (kcal/mol): -2247.468664148
Atomization free energy at 298.15 K (kcal/mol): -2062.1759241011