Molecule SMILES: C(c1c(onn1)N)N
Rotational constants A, B, C (GHz): 3.56552, 1.91404, 1.30316
Dipole moment mu (Debye): 5.1498
Isotropic polarizability alpha (Bohr^3): 61.62
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 887.5045
Zero-point vibrational energy (Hartree): 0.108369
Internal energy at 0 K (Hartree): -412.017315
Internal energy at 298.15 K (Hartree): -412.009882
Enthalpy at 298.15 K (Hartree): -412.008938
Free energy at 298.15 K (Hartree): -412.048846
Heat capacity at 298.15 K (cal/mol K): 27.599
Atomization energy at 0 K (kcal/mol): -1302.293273042
Atomization energy at 298.15 K (kcal/mol): -1310.070619588
Atomization enthalpy at 298.15 K (kcal/mol): -1317.77517509
Atomization free energy at 298.15 K (kcal/mol): -1207.460975417