Molecule SMILES: C12C3C1N1C2C31
Rotational constants A, B, C (GHz): 7.20593, 5.64602, 5.53085
Dipole moment mu (Debye): 1.9051
Isotropic polarizability alpha (Bohr^3): 47.5
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 344.2262
Zero-point vibrational energy (Hartree): 0.085878
Internal energy at 0 K (Hartree): -248.018573
Internal energy at 298.15 K (Hartree): -248.014653
Enthalpy at 298.15 K (Hartree): -248.013709
Free energy at 298.15 K (Hartree): -248.045371
Heat capacity at 298.15 K (cal/mol K): 15.652
Atomization energy at 0 K (kcal/mol): -1066.443387883
Atomization energy at 298.15 K (kcal/mol): -1073.760770332
Atomization enthalpy at 298.15 K (kcal/mol): -1079.687592837
Atomization free energy at 298.15 K (kcal/mol): -994.761152286