Molecule SMILES: CC12NC1C1NC2C1=O
Rotational constants A, B, C (GHz): 2.88488, 1.70993, 1.39041
Dipole moment mu (Debye): 1.7979
Isotropic polarizability alpha (Bohr^3): 72.33
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 960.5688
Zero-point vibrational energy (Hartree): 0.137393
Internal energy at 0 K (Hartree): -417.949007
Internal energy at 298.15 K (Hartree): -417.941784
Enthalpy at 298.15 K (Hartree): -417.94084
Free energy at 298.15 K (Hartree): -417.980411
Heat capacity at 298.15 K (cal/mol K): 28.962
Atomization energy at 0 K (kcal/mol): -1652.78968001
Atomization energy at 298.15 K (kcal/mol): -1663.366344205
Atomization enthalpy at 298.15 K (kcal/mol): -1672.849260213
Atomization free energy at 298.15 K (kcal/mol): -1535.995822403