Molecule SMILES: c1c2n(nn1)CCN2
Rotational constants A, B, C (GHz): 5.04359, 2.15186, 1.55032
Dipole moment mu (Debye): 5.8404
Isotropic polarizability alpha (Bohr^3): 62.98
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 768.3502
Zero-point vibrational energy (Hartree): 0.111853
Internal energy at 0 K (Hartree): -374.891656
Internal energy at 298.15 K (Hartree): -374.885808
Enthalpy at 298.15 K (Hartree): -374.884864
Free energy at 298.15 K (Hartree): -374.921607
Heat capacity at 298.15 K (cal/mol K): 22.346
Atomization energy at 0 K (kcal/mol): -1360.116972374
Atomization energy at 298.15 K (kcal/mol): -1368.889548194
Atomization enthalpy at 298.15 K (kcal/mol): -1376.594103696
Atomization free energy at 298.15 K (kcal/mol): -1264.549234201