Molecule SMILES: CC12C3CC4C(C14)C23
Rotational constants A, B, C (GHz): 3.87376, 2.29333, 2.03741
Dipole moment mu (Debye): 0.1422
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): 0.0968
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 762.9599
Zero-point vibrational energy (Hartree): 0.155766
Internal energy at 0 K (Hartree): -310.632434
Internal energy at 298.15 K (Hartree): -310.626216
Enthalpy at 298.15 K (Hartree): -310.625272
Free energy at 298.15 K (Hartree): -310.662237
Heat capacity at 298.15 K (cal/mol K): 26.19
Atomization energy at 0 K (kcal/mol): -1791.869519752
Atomization energy at 298.15 K (kcal/mol): -1803.9666382541
Atomization enthalpy at 298.15 K (kcal/mol): -1814.043177776
Atomization free energy at 298.15 K (kcal/mol): -1670.6994143791