Molecule SMILES: O=C1CC2C(C3CN3)N12
Rotational constants A, B, C (GHz): 2.89919, 1.48299, 1.20106
Dipole moment mu (Debye): 3.0815
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 1048.7884
Zero-point vibrational energy (Hartree): 0.136671
Internal energy at 0 K (Hartree): -417.949051
Internal energy at 298.15 K (Hartree): -417.941321
Enthalpy at 298.15 K (Hartree): -417.940377
Free energy at 298.15 K (Hartree): -417.982026
Heat capacity at 298.15 K (cal/mol K): 29.166
Atomization energy at 0 K (kcal/mol): -1652.8172904061
Atomization energy at 298.15 K (kcal/mol): -1663.0758075381
Atomization enthalpy at 298.15 K (kcal/mol): -1672.558723546
Atomization free energy at 298.15 K (kcal/mol): -1537.0092494381