Molecule SMILES: CCC1CC2C3CC3C12
Rotational constants A, B, C (GHz): 3.19926, 1.20109, 1.10107
Dipole moment mu (Debye): 0.2689
Isotropic polarizability alpha (Bohr^3): 88.26
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 1246.9817
Zero-point vibrational energy (Hartree): 0.207125
Internal energy at 0 K (Hartree): -351.10292
Internal energy at 298.15 K (Hartree): -351.094574
Enthalpy at 298.15 K (Hartree): -351.09363
Free energy at 298.15 K (Hartree): -351.135781
Heat capacity at 298.15 K (cal/mol K): 33.714
Atomization energy at 0 K (kcal/mol): -2182.57042835
Atomization energy at 298.15 K (kcal/mol): -2197.7755989291
Atomization enthalpy at 298.15 K (kcal/mol): -2210.816490967
Atomization free energy at 298.15 K (kcal/mol): -2027.4502035501