Molecule SMILES: CC12C3C4C3C1C24
Rotational constants A, B, C (GHz): 5.85265, 2.84706, 2.68836
Dipole moment mu (Debye): 0.2077
Isotropic polarizability alpha (Bohr^3): 63.53
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): 0.0878
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 587.1699
Zero-point vibrational energy (Hartree): 0.125013
Internal energy at 0 K (Hartree): -271.272557
Internal energy at 298.15 K (Hartree): -271.266916
Enthalpy at 298.15 K (Hartree): -271.265972
Free energy at 298.15 K (Hartree): -271.301452
Heat capacity at 298.15 K (cal/mol K): 22.831
Atomization energy at 0 K (kcal/mol): -1470.234134221
Atomization energy at 298.15 K (kcal/mol): -1480.027039675
Atomization enthalpy at 298.15 K (kcal/mol): -1488.325218691
Atomization free energy at 298.15 K (kcal/mol): -1370.992330853