Molecule SMILES: CN1C2C3C1=NCC23O
Rotational constants A, B, C (GHz): 3.38074, 1.59367, 1.22944
Dipole moment mu (Debye): 4.023
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): -0.0524
HOMO-LUMO gap (Hartree): 0.1738
Electronic spatial extent r2 (Bohr^2): 1012.5137
Zero-point vibrational energy (Hartree): 0.133565
Internal energy at 0 K (Hartree): -417.851959
Internal energy at 298.15 K (Hartree): -417.844025
Enthalpy at 298.15 K (Hartree): -417.843081
Free energy at 298.15 K (Hartree): -417.88387
Heat capacity at 298.15 K (cal/mol K): 31.252
Atomization energy at 0 K (kcal/mol): -1591.891186578
Atomization energy at 298.15 K (kcal/mol): -1602.021691874
Atomization enthalpy at 298.15 K (kcal/mol): -1611.504607882
Atomization free energy at 298.15 K (kcal/mol): -1475.415476034