Molecule SMILES: c1c[nH]c2c1cncn2
Rotational constants A, B, C (GHz): 4.09269, 1.71075, 1.20645
Dipole moment mu (Debye): 3.7204
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 937.2719
Zero-point vibrational energy (Hartree): 0.106575
Internal energy at 0 K (Hartree): -395.819498
Internal energy at 298.15 K (Hartree): -395.813586
Enthalpy at 298.15 K (Hartree): -395.812642
Free energy at 298.15 K (Hartree): -395.849602
Heat capacity at 298.15 K (cal/mol K): 23.964
Atomization energy at 0 K (kcal/mol): -1559.935918262
Atomization energy at 298.15 K (kcal/mol): -1568.669588524
Atomization enthalpy at 298.15 K (kcal/mol): -1576.373516517
Atomization free energy at 298.15 K (kcal/mol): -1462.330658366