Molecule SMILES: CNC1=NC(CO1)C=O
Rotational constants A, B, C (GHz): 3.97192, 0.97467, 0.92099
Dipole moment mu (Debye): 2.716
Isotropic polarizability alpha (Bohr^3): 71.92
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.1958
Electronic spatial extent r2 (Bohr^2): 1312.15
Zero-point vibrational energy (Hartree): 0.13596
Internal energy at 0 K (Hartree): -455.170351
Internal energy at 298.15 K (Hartree): -455.161292
Enthalpy at 298.15 K (Hartree): -455.160348
Free energy at 298.15 K (Hartree): -455.205368
Heat capacity at 298.15 K (cal/mol K): 31.198
Atomization energy at 0 K (kcal/mol): -1655.009179343
Atomization energy at 298.15 K (kcal/mol): -1664.433109505
Atomization enthalpy at 298.15 K (kcal/mol): -1673.916025513
Atomization free energy at 298.15 K (kcal/mol): -1540.226488081