Molecule SMILES: CC1CC2C(C3CN3)N12
Rotational constants A, B, C (GHz): 2.75894, 1.36594, 1.20157
Dipole moment mu (Debye): 1.3278
Isotropic polarizability alpha (Bohr^3): 81.71
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 1146.5457
Zero-point vibrational energy (Hartree): 0.184
Internal energy at 0 K (Hartree): -383.186263
Internal energy at 298.15 K (Hartree): -383.177784
Enthalpy at 298.15 K (Hartree): -383.17684
Free energy at 298.15 K (Hartree): -383.219534
Heat capacity at 298.15 K (cal/mol K): 32.816
Atomization energy at 0 K (kcal/mol): -1937.6605682491
Atomization energy at 298.15 K (kcal/mol): -1951.0039196251
Atomization enthalpy at 298.15 K (kcal/mol): -1962.858819653
Atomization free energy at 298.15 K (kcal/mol): -1795.5523700731