Molecule SMILES: c1cc(nnc1N)N
Rotational constants A, B, C (GHz): 5.77314, 1.5875, 1.24866
Dipole moment mu (Debye): 3.9084
Isotropic polarizability alpha (Bohr^3): 69.73
HOMO energy (Hartree): -0.2001
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.1659
Electronic spatial extent r2 (Bohr^2): 916.1572
Zero-point vibrational energy (Hartree): 0.10982
Internal energy at 0 K (Hartree): -374.931066
Internal energy at 298.15 K (Hartree): -374.924183
Enthalpy at 298.15 K (Hartree): -374.923239
Free energy at 298.15 K (Hartree): -374.961676
Heat capacity at 298.15 K (cal/mol K): 26.968
Atomization energy at 0 K (kcal/mol): -1384.847102064
Atomization energy at 298.15 K (kcal/mol): -1392.970206069
Atomization enthalpy at 298.15 K (kcal/mol): -1400.674761571
Atomization free energy at 298.15 K (kcal/mol): -1289.692892322