Molecule SMILES: CC12C3CC4CC1C4C23
Rotational constants A, B, C (GHz): 2.88301, 1.83262, 1.59072
Dipole moment mu (Debye): 0.1953
Isotropic polarizability alpha (Bohr^3): 84.95
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0933
HOMO-LUMO gap (Hartree): 0.3248
Electronic spatial extent r2 (Bohr^2): 963.0171
Zero-point vibrational energy (Hartree): 0.185528
Internal energy at 0 K (Hartree): -349.928374
Internal energy at 298.15 K (Hartree): -349.92145
Enthalpy at 298.15 K (Hartree): -349.920506
Free energy at 298.15 K (Hartree): -349.959112
Heat capacity at 298.15 K (cal/mol K): 29.788
Atomization energy at 0 K (kcal/mol): -2073.3838623501
Atomization energy at 298.15 K (kcal/mol): -2087.7042452391
Atomization enthalpy at 298.15 K (kcal/mol): -2099.559145267
Atomization free energy at 298.15 K (kcal/mol): -1930.3023977151