Molecule SMILES: CC12C3C4C5C4N(C13)C25
Rotational constants A, B, C (GHz): 3.67978, 1.798, 1.78335
Dipole moment mu (Debye): 1.644
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 863.8203
Zero-point vibrational energy (Hartree): 0.150062
Internal energy at 0 K (Hartree): -364.740529
Internal energy at 298.15 K (Hartree): -364.734324
Enthalpy at 298.15 K (Hartree): -364.73338
Free energy at 298.15 K (Hartree): -364.770703
Heat capacity at 298.15 K (cal/mol K): 26.634
Atomization energy at 0 K (kcal/mol): -1807.247882815
Atomization energy at 298.15 K (kcal/mol): -1819.3531589341
Atomization enthalpy at 298.15 K (kcal/mol): -1829.429070947
Atomization free energy at 298.15 K (kcal/mol): -1683.5608388431