Molecule SMILES: CN1C2C3NC3C2C1=O
Rotational constants A, B, C (GHz): 2.71725, 1.76502, 1.42861
Dipole moment mu (Debye): 4.7325
Isotropic polarizability alpha (Bohr^3): 72.41
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 958.0106
Zero-point vibrational energy (Hartree): 0.137074
Internal energy at 0 K (Hartree): -417.963589
Internal energy at 298.15 K (Hartree): -417.956031
Enthalpy at 298.15 K (Hartree): -417.955087
Free energy at 298.15 K (Hartree): -417.995669
Heat capacity at 298.15 K (cal/mol K): 28.893
Atomization energy at 0 K (kcal/mol): -1661.940016248
Atomization energy at 298.15 K (kcal/mol): -1672.306464928
Atomization enthalpy at 298.15 K (kcal/mol): -1681.789380936
Atomization free energy at 298.15 K (kcal/mol): -1545.570354725