Molecule SMILES: C1CC11CC2CCC12
Rotational constants A, B, C (GHz): 4.08883, 1.76137, 1.52953
Dipole moment mu (Debye): 0.168
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.3386
Electronic spatial extent r2 (Bohr^2): 917.6907
Zero-point vibrational energy (Hartree): 0.178442
Internal energy at 0 K (Hartree): -311.82899
Internal energy at 298.15 K (Hartree): -311.821812
Enthalpy at 298.15 K (Hartree): -311.820867
Free energy at 298.15 K (Hartree): -311.860661
Heat capacity at 298.15 K (cal/mol K): 28.752
Atomization energy at 0 K (kcal/mol): -1914.867558842
Atomization energy at 298.15 K (kcal/mol): -1928.1393741921
Atomization enthalpy at 298.15 K (kcal/mol): -1939.401278215
Atomization free energy at 298.15 K (kcal/mol): -1781.498678509