Molecule SMILES: CC12C3C1C1C3CC21
Rotational constants A, B, C (GHz): 3.88409, 2.36313, 2.06351
Dipole moment mu (Debye): 0.1727
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.099
HOMO-LUMO gap (Hartree): 0.3318
Electronic spatial extent r2 (Bohr^2): 752.973
Zero-point vibrational energy (Hartree): 0.155348
Internal energy at 0 K (Hartree): -310.600542
Internal energy at 298.15 K (Hartree): -310.594372
Enthalpy at 298.15 K (Hartree): -310.593428
Free energy at 298.15 K (Hartree): -310.630307
Heat capacity at 298.15 K (cal/mol K): 25.973
Atomization energy at 0 K (kcal/mol): -1771.857002724
Atomization energy at 298.15 K (kcal/mol): -1783.9842416581
Atomization enthalpy at 298.15 K (kcal/mol): -1794.06078118
Atomization free energy at 298.15 K (kcal/mol): -1650.6630520091