Molecule SMILES: CC12NC1C(=N)NC2=O
Rotational constants A, B, C (GHz): 2.71125, 1.63738, 1.17139
Dipole moment mu (Debye): 1.5344
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1042.3098
Zero-point vibrational energy (Hartree): 0.125838
Internal energy at 0 K (Hartree): -434.096879
Internal energy at 298.15 K (Hartree): -434.089062
Enthalpy at 298.15 K (Hartree): -434.088118
Free energy at 298.15 K (Hartree): -434.12904
Heat capacity at 298.15 K (cal/mol K): 29.95
Atomization energy at 0 K (kcal/mol): -1596.976519514
Atomization energy at 298.15 K (kcal/mol): -1606.29126311
Atomization enthalpy at 298.15 K (kcal/mol): -1615.181183113
Atomization free energy at 298.15 K (kcal/mol): -1487.035060187