Molecule SMILES: CC(C)n1nc(nn1)N
Rotational constants A, B, C (GHz): 4.06507, 1.06827, 0.93949
Dipole moment mu (Debye): 2.4947
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1289.8577
Zero-point vibrational energy (Hartree): 0.148565
Internal energy at 0 K (Hartree): -431.448996
Internal energy at 298.15 K (Hartree): -431.440008
Enthalpy at 298.15 K (Hartree): -431.439064
Free energy at 298.15 K (Hartree): -431.483672
Heat capacity at 298.15 K (cal/mol K): 32.84
Atomization energy at 0 K (kcal/mol): -1656.715376314
Atomization energy at 298.15 K (kcal/mol): -1667.07178485
Atomization enthalpy at 298.15 K (kcal/mol): -1677.147696863
Atomization free energy at 298.15 K (kcal/mol): -1534.620950184