Molecule SMILES: O=C1C2C3NC1C1C3N21
Rotational constants A, B, C (GHz): 3.28098, 2.021, 1.81227
Dipole moment mu (Debye): 3.9909
Isotropic polarizability alpha (Bohr^3): 66.2
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 789.1113
Zero-point vibrational energy (Hartree): 0.11639
Internal energy at 0 K (Hartree): -416.761881
Internal energy at 298.15 K (Hartree): -416.756298
Enthalpy at 298.15 K (Hartree): -416.755354
Free energy at 298.15 K (Hartree): -416.791681
Heat capacity at 298.15 K (cal/mol K): 23.74
Atomization energy at 0 K (kcal/mol): -1535.7090507901
Atomization energy at 298.15 K (kcal/mol): -1545.537724257
Atomization enthalpy at 298.15 K (kcal/mol): -1553.834648255
Atomization free energy at 298.15 K (kcal/mol): -1431.279630519