Molecule SMILES: CCC12CC(C1)C1CC21
Rotational constants A, B, C (GHz): 3.1951, 1.35508, 1.18997
Dipole moment mu (Debye): 0.2023
Isotropic polarizability alpha (Bohr^3): 88.51
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0921
HOMO-LUMO gap (Hartree): 0.3391
Electronic spatial extent r2 (Bohr^2): 1168.0404
Zero-point vibrational energy (Hartree): 0.208059
Internal energy at 0 K (Hartree): -351.124419
Internal energy at 298.15 K (Hartree): -351.116462
Enthalpy at 298.15 K (Hartree): -351.115517
Free energy at 298.15 K (Hartree): -351.156584
Heat capacity at 298.15 K (cal/mol K): 33.213
Atomization energy at 0 K (kcal/mol): -2196.061244341
Atomization energy at 298.15 K (kcal/mol): -2211.5105159211
Atomization enthalpy at 298.15 K (kcal/mol): -2224.55078045
Atomization free energy at 298.15 K (kcal/mol): -2040.5042732771