Molecule SMILES: CNC1=NC(C)C(=O)N1
Rotational constants A, B, C (GHz): 3.30276, 1.14976, 0.8964
Dipole moment mu (Debye): 4.0574
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1302.2832
Zero-point vibrational energy (Hartree): 0.148195
Internal energy at 0 K (Hartree): -435.328207
Internal energy at 298.15 K (Hartree): -435.318941
Enthalpy at 298.15 K (Hartree): -435.317997
Free energy at 298.15 K (Hartree): -435.362361
Heat capacity at 298.15 K (cal/mol K): 33.476
Atomization energy at 0 K (kcal/mol): -1741.794301552
Atomization energy at 298.15 K (kcal/mol): -1751.976890095
Atomization enthalpy at 298.15 K (kcal/mol): -1762.052802108
Atomization free energy at 298.15 K (kcal/mol): -1619.73250589