Molecule SMILES: C1C2CC11CCCC1C2
Rotational constants A, B, C (GHz): 2.99243, 1.6557, 1.35689
Dipole moment mu (Debye): 0.1029
Isotropic polarizability alpha (Bohr^3): 88.12
HOMO energy (Hartree): -0.281
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3645
Electronic spatial extent r2 (Bohr^2): 1053.1118
Zero-point vibrational energy (Hartree): 0.21069
Internal energy at 0 K (Hartree): -351.160421
Internal energy at 298.15 K (Hartree): -351.153207
Enthalpy at 298.15 K (Hartree): -351.152263
Free energy at 298.15 K (Hartree): -351.192105
Heat capacity at 298.15 K (cal/mol K): 30.692
Atomization energy at 0 K (kcal/mol): -2218.652823359
Atomization energy at 298.15 K (kcal/mol): -2234.5683341261
Atomization enthalpy at 298.15 K (kcal/mol): -2247.609226164
Atomization free energy at 298.15 K (kcal/mol): -2062.7940204661