Molecule SMILES: c1c(ncnn1)N
Rotational constants A, B, C (GHz): 6.27053, 2.81095, 1.94175
Dipole moment mu (Debye): 4.9076
Isotropic polarizability alpha (Bohr^3): 55.05
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): -0.0501
HOMO-LUMO gap (Hartree): 0.1798
Electronic spatial extent r2 (Bohr^2): 601.249
Zero-point vibrational energy (Hartree): 0.081051
Internal energy at 0 K (Hartree): -335.635079
Internal energy at 298.15 K (Hartree): -335.62949
Enthalpy at 298.15 K (Hartree): -335.628546
Free energy at 298.15 K (Hartree): -335.664218
Heat capacity at 298.15 K (cal/mol K): 20.633
Atomization energy at 0 K (kcal/mol): -1103.303266543
Atomization energy at 298.15 K (kcal/mol): -1109.572081453
Atomization enthalpy at 298.15 K (kcal/mol): -1115.498276449
Atomization free energy at 298.15 K (kcal/mol): -1029.724071239