Molecule SMILES: N=C1NN=CC=C1
Rotational constants A, B, C (GHz): 5.73104, 2.83546, 1.89694
Dipole moment mu (Debye): 1.8535
Isotropic polarizability alpha (Bohr^3): 60.81
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): -0.0553
HOMO-LUMO gap (Hartree): 0.1576
Electronic spatial extent r2 (Bohr^2): 624.6814
Zero-point vibrational energy (Hartree): 0.093522
Internal energy at 0 K (Hartree): -319.567241
Internal energy at 298.15 K (Hartree): -319.561845
Enthalpy at 298.15 K (Hartree): -319.560901
Free energy at 298.15 K (Hartree): -319.596299
Heat capacity at 298.15 K (cal/mol K): 20.663
Atomization energy at 0 K (kcal/mol): -1209.338482345
Atomization energy at 298.15 K (kcal/mol): -1216.617586745
Atomization enthalpy at 298.15 K (kcal/mol): -1223.136777746
Atomization free energy at 298.15 K (kcal/mol): -1129.331084845