Molecule SMILES: CN1C2C3CN4C3C1C24
Rotational constants A, B, C (GHz): 3.84891, 1.72406, 1.59418
Dipole moment mu (Debye): 1.6828
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 906.7348
Zero-point vibrational energy (Hartree): 0.162568
Internal energy at 0 K (Hartree): -381.983696
Internal energy at 298.15 K (Hartree): -381.977331
Enthalpy at 298.15 K (Hartree): -381.976387
Free energy at 298.15 K (Hartree): -382.014068
Heat capacity at 298.15 K (cal/mol K): 27.053
Atomization energy at 0 K (kcal/mol): -1810.89057256
Atomization energy at 298.15 K (kcal/mol): -1823.783372474
Atomization enthalpy at 298.15 K (kcal/mol): -1834.452280492
Atomization free energy at 298.15 K (kcal/mol): -1680.334187565