Molecule SMILES: CC(C)c1ccncn1
Rotational constants A, B, C (GHz): 3.51881, 1.10708, 1.03164
Dipole moment mu (Debye): 2.488
Isotropic polarizability alpha (Bohr^3): 83.3
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1251.7048
Zero-point vibrational energy (Hartree): 0.160904
Internal energy at 0 K (Hartree): -382.136465
Internal energy at 298.15 K (Hartree): -382.127919
Enthalpy at 298.15 K (Hartree): -382.126975
Free energy at 298.15 K (Hartree): -382.17072
Heat capacity at 298.15 K (cal/mol K): 31.565
Atomization energy at 0 K (kcal/mol): -1906.754494981
Atomization energy at 298.15 K (kcal/mol): -1918.2786977661
Atomization enthalpy at 298.15 K (kcal/mol): -1928.947605784
Atomization free energy at 298.15 K (kcal/mol): -1778.6347274331