Molecule SMILES: CC12CCCC3CC1C23
Rotational constants A, B, C (GHz): 2.49769, 1.79059, 1.33113
Dipole moment mu (Debye): 0.1484
Isotropic polarizability alpha (Bohr^3): 88.41
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0885
HOMO-LUMO gap (Hartree): 0.3301
Electronic spatial extent r2 (Bohr^2): 1077.8594
Zero-point vibrational energy (Hartree): 0.209093
Internal energy at 0 K (Hartree): -351.149123
Internal energy at 298.15 K (Hartree): -351.141381
Enthalpy at 298.15 K (Hartree): -351.140437
Free energy at 298.15 K (Hartree): -351.180625
Heat capacity at 298.15 K (cal/mol K): 32.715
Atomization energy at 0 K (kcal/mol): -2211.563226677
Atomization energy at 298.15 K (kcal/mol): -2227.1474126921
Atomization enthalpy at 298.15 K (kcal/mol): -2240.18830473
Atomization free energy at 298.15 K (kcal/mol): -2055.5902171461