Molecule SMILES: CC1CC2CCCC12C
Rotational constants A, B, C (GHz): 2.01687, 1.57049, 1.42981
Dipole moment mu (Debye): 0.0585
Isotropic polarizability alpha (Bohr^3): 91.3
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3481
Electronic spatial extent r2 (Bohr^2): 1159.9667
Zero-point vibrational energy (Hartree): 0.230523
Internal energy at 0 K (Hartree): -352.37609
Internal energy at 298.15 K (Hartree): -352.367087
Enthalpy at 298.15 K (Hartree): -352.366143
Free energy at 298.15 K (Hartree): -352.409075
Heat capacity at 298.15 K (cal/mol K): 36.522
Atomization energy at 0 K (kcal/mol): -2353.644441966
Atomization energy at 298.15 K (kcal/mol): -2370.2144446201
Atomization enthalpy at 298.15 K (kcal/mol): -2384.441328668
Atomization free energy at 298.15 K (kcal/mol): -2185.23106651