Molecule SMILES: c1c[nH]c2c1[nH]nn2
Rotational constants A, B, C (GHz): 5.53718, 2.24942, 1.5996
Dipole moment mu (Debye): 3.9131
Isotropic polarizability alpha (Bohr^3): 61.84
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 715.3371
Zero-point vibrational energy (Hartree): 0.088264
Internal energy at 0 K (Hartree): -373.706664
Internal energy at 298.15 K (Hartree): -373.701168
Enthalpy at 298.15 K (Hartree): -373.700224
Free energy at 298.15 K (Hartree): -373.735963
Heat capacity at 298.15 K (cal/mol K): 21.713
Atomization energy at 0 K (kcal/mol): -1244.37544736
Atomization energy at 298.15 K (kcal/mol): -1251.59180086
Atomization enthalpy at 298.15 K (kcal/mol): -1258.110364352
Atomization free energy at 298.15 K (kcal/mol): -1161.7695350911