Molecule SMILES: c1c(n[nH]c1N2CC2)N
Rotational constants A, B, C (GHz): 4.86782, 1.02815, 0.88916
Dipole moment mu (Debye): 2.1399
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.1914
LUMO energy (Hartree): 0.0418
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 1288.1614
Zero-point vibrational energy (Hartree): 0.138325
Internal energy at 0 K (Hartree): -414.172977
Internal energy at 298.15 K (Hartree): -414.164737
Enthalpy at 298.15 K (Hartree): -414.163793
Free energy at 298.15 K (Hartree): -414.206211
Heat capacity at 298.15 K (cal/mol K): 31.017
Atomization energy at 0 K (kcal/mol): -1632.457760901
Atomization energy at 298.15 K (kcal/mol): -1642.395620934
Atomization enthalpy at 298.15 K (kcal/mol): -1651.878536942
Atomization free energy at 298.15 K (kcal/mol): -1516.452054598