Molecule SMILES: Cc1ncnn1C(=O)N
Rotational constants A, B, C (GHz): 2.76275, 1.70632, 1.06168
Dipole moment mu (Debye): 2.1422
Isotropic polarizability alpha (Bohr^3): 68.23
HOMO energy (Hartree): -0.27
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1057.329
Zero-point vibrational energy (Hartree): 0.114206
Internal energy at 0 K (Hartree): -450.203987
Internal energy at 298.15 K (Hartree): -450.19578
Enthalpy at 298.15 K (Hartree): -450.194836
Free energy at 298.15 K (Hartree): -450.23705
Heat capacity at 298.15 K (cal/mol K): 29.588
Atomization energy at 0 K (kcal/mol): -1515.583582142
Atomization energy at 298.15 K (kcal/mol): -1523.764416975
Atomization enthalpy at 298.15 K (kcal/mol): -1532.061340973
Atomization free energy at 298.15 K (kcal/mol): -1412.5855099