Molecule SMILES: c1cn2c(n1)CNCC2
Rotational constants A, B, C (GHz): 3.5136, 1.57746, 1.13522
Dipole moment mu (Debye): 3.7043
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1051.029
Zero-point vibrational energy (Hartree): 0.153202
Internal energy at 0 K (Hartree): -398.170005
Internal energy at 298.15 K (Hartree): -398.163027
Enthalpy at 298.15 K (Hartree): -398.162083
Free energy at 298.15 K (Hartree): -398.201451
Heat capacity at 298.15 K (cal/mol K): 27.671
Atomization energy at 0 K (kcal/mol): -1779.196975497
Atomization energy at 298.15 K (kcal/mol): -1790.815932141
Atomization enthalpy at 298.15 K (kcal/mol): -1800.891844154
Atomization free energy at 298.15 K (kcal/mol): -1655.691909135