Molecule SMILES: O=C1CC2=NCC3C1N23
Rotational constants A, B, C (GHz): 3.35543, 1.73455, 1.50524
Dipole moment mu (Debye): 2.0795
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0504
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 883.0696
Zero-point vibrational energy (Hartree): 0.114947
Internal energy at 0 K (Hartree): -416.778293
Internal energy at 298.15 K (Hartree): -416.772067
Enthalpy at 298.15 K (Hartree): -416.771122
Free energy at 298.15 K (Hartree): -416.808836
Heat capacity at 298.15 K (cal/mol K): 25.155
Atomization energy at 0 K (kcal/mol): -1546.0077284981
Atomization energy at 298.15 K (kcal/mol): -1555.432913678
Atomization enthalpy at 298.15 K (kcal/mol): -1563.729210167
Atomization free energy at 298.15 K (kcal/mol): -1442.044547414