Molecule SMILES: CC12CCC3(C)C1CC23
Rotational constants A, B, C (GHz): 2.75797, 1.76098, 1.26765
Dipole moment mu (Debye): 0.1184
Isotropic polarizability alpha (Bohr^3): 89.61
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): 0.0958
HOMO-LUMO gap (Hartree): 0.3675
Electronic spatial extent r2 (Bohr^2): 1091.1319
Zero-point vibrational energy (Hartree): 0.207056
Internal energy at 0 K (Hartree): -351.135607
Internal energy at 298.15 K (Hartree): -351.127404
Enthalpy at 298.15 K (Hartree): -351.12646
Free energy at 298.15 K (Hartree): -351.16747
Heat capacity at 298.15 K (cal/mol K): 34.114
Atomization energy at 0 K (kcal/mol): -2203.081815033
Atomization energy at 298.15 K (kcal/mol): -2218.3767193991
Atomization enthalpy at 298.15 K (kcal/mol): -2231.417611437
Atomization free energy at 298.15 K (kcal/mol): -2047.335336251