Molecule SMILES: c1c(n[nH]n1)NC2CC2
Rotational constants A, B, C (GHz): 5.44205, 0.94433, 0.83288
Dipole moment mu (Debye): 1.4692
Isotropic polarizability alpha (Bohr^3): 74.87
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1345.9694
Zero-point vibrational energy (Hartree): 0.138899
Internal energy at 0 K (Hartree): -414.169319
Internal energy at 298.15 K (Hartree): -414.161471
Enthalpy at 298.15 K (Hartree): -414.160527
Free energy at 298.15 K (Hartree): -414.202574
Heat capacity at 298.15 K (cal/mol K): 29.301
Atomization energy at 0 K (kcal/mol): -1630.162332979
Atomization energy at 298.15 K (kcal/mol): -1640.34617654
Atomization enthalpy at 298.15 K (kcal/mol): -1649.829092548
Atomization free energy at 298.15 K (kcal/mol): -1514.1698043651