Molecule SMILES: CC1CC2CCC12
Rotational constants A, B, C (GHz): 4.58166, 2.38671, 1.97469
Dipole moment mu (Debye): 0.1661
Isotropic polarizability alpha (Bohr^3): 70.4
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3436
Electronic spatial extent r2 (Bohr^2): 746.3416
Zero-point vibrational energy (Hartree): 0.173004
Internal energy at 0 K (Hartree): -273.761356
Internal energy at 298.15 K (Hartree): -273.754552
Enthalpy at 298.15 K (Hartree): -273.753608
Free energy at 298.15 K (Hartree): -273.792022
Heat capacity at 298.15 K (cal/mol K): 26.557
Atomization energy at 0 K (kcal/mol): -1776.274666084
Atomization energy at 298.15 K (kcal/mol): -1788.891989547
Atomization enthalpy at 298.15 K (kcal/mol): -1799.562152583
Atomization free energy at 298.15 K (kcal/mol): -1651.402257611