Molecule SMILES: CC(C)n1ncnn1
Rotational constants A, B, C (GHz): 4.51949, 1.48801, 1.48095
Dipole moment mu (Debye): 2.9705
Isotropic polarizability alpha (Bohr^3): 65.77
HOMO energy (Hartree): -0.2846
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 925.9297
Zero-point vibrational energy (Hartree): 0.131612
Internal energy at 0 K (Hartree): -376.099633
Internal energy at 298.15 K (Hartree): -376.091986
Enthalpy at 298.15 K (Hartree): -376.091042
Free energy at 298.15 K (Hartree): -376.133278
Heat capacity at 298.15 K (cal/mol K): 26.99
Atomization energy at 0 K (kcal/mol): -1490.281791753
Atomization energy at 298.15 K (kcal/mol): -1499.70258437
Atomization enthalpy at 298.15 K (kcal/mol): -1508.593131882
Atomization free energy at 298.15 K (kcal/mol): -1383.6611100541