Molecule SMILES: CC12C3C4C=CC(C14)N23
Rotational constants A, B, C (GHz): 4.24313, 1.61811, 1.49503
Dipole moment mu (Debye): 1.6043
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 930.964
Zero-point vibrational energy (Hartree): 0.14977
Internal energy at 0 K (Hartree): -364.756533
Internal energy at 298.15 K (Hartree): -364.749929
Enthalpy at 298.15 K (Hartree): -364.748985
Free energy at 298.15 K (Hartree): -364.78704
Heat capacity at 298.15 K (cal/mol K): 27.756
Atomization energy at 0 K (kcal/mol): -1817.2905368511
Atomization energy at 298.15 K (kcal/mol): -1829.1454368791
Atomization enthalpy at 298.15 K (kcal/mol): -1839.221348892
Atomization free energy at 298.15 K (kcal/mol): -1693.8124533761