Molecule SMILES: CCC12CC(C1)CCC2
Rotational constants A, B, C (GHz): 2.89911, 1.28935, 1.12591
Dipole moment mu (Debye): 0.0754
Isotropic polarizability alpha (Bohr^3): 91.58
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3457
Electronic spatial extent r2 (Bohr^2): 1249.9894
Zero-point vibrational energy (Hartree): 0.231897
Internal energy at 0 K (Hartree): -352.36879
Internal energy at 298.15 K (Hartree): -352.360126
Enthalpy at 298.15 K (Hartree): -352.359182
Free energy at 298.15 K (Hartree): -352.401651
Heat capacity at 298.15 K (cal/mol K): 35.328
Atomization energy at 0 K (kcal/mol): -2349.063626266
Atomization energy at 298.15 K (kcal/mol): -2365.8463544711
Atomization enthalpy at 298.15 K (kcal/mol): -2380.073238519
Atomization free energy at 298.15 K (kcal/mol): -2180.5724396941