Molecule SMILES: N=C1OC2CC3CC12N3
Rotational constants A, B, C (GHz): 3.51263, 1.5954, 1.34991
Dipole moment mu (Debye): 3.1848
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 960.2433
Zero-point vibrational energy (Hartree): 0.13903
Internal energy at 0 K (Hartree): -417.927465
Internal energy at 298.15 K (Hartree): -417.920942
Enthalpy at 298.15 K (Hartree): -417.919998
Free energy at 298.15 K (Hartree): -417.958168
Heat capacity at 298.15 K (cal/mol K): 27.15
Atomization energy at 0 K (kcal/mol): -1639.271881132
Atomization energy at 298.15 K (kcal/mol): -1650.287801627
Atomization enthalpy at 298.15 K (kcal/mol): -1659.770717635
Atomization free energy at 298.15 K (kcal/mol): -1522.038139716