Molecule SMILES: CC12C3C1C1CC3C21
Rotational constants A, B, C (GHz): 4.92801, 1.97463, 1.93289
Dipole moment mu (Debye): 0.289
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.1005
HOMO-LUMO gap (Hartree): 0.3294
Electronic spatial extent r2 (Bohr^2): 786.9354
Zero-point vibrational energy (Hartree): 0.155504
Internal energy at 0 K (Hartree): -310.601304
Internal energy at 298.15 K (Hartree): -310.595119
Enthalpy at 298.15 K (Hartree): -310.594174
Free energy at 298.15 K (Hartree): -310.631106
Heat capacity at 298.15 K (cal/mol K): 25.925
Atomization energy at 0 K (kcal/mol): -1772.3351645821
Atomization energy at 298.15 K (kcal/mol): -1784.4529908811
Atomization enthalpy at 298.15 K (kcal/mol): -1794.528902894
Atomization free energy at 298.15 K (kcal/mol): -1651.1644317