Molecule SMILES: c1cn2c(c1N)C=CC2
Rotational constants A, B, C (GHz): 3.2691, 1.62655, 1.09511
Dipole moment mu (Debye): 1.4076
Isotropic polarizability alpha (Bohr^3): 86.47
HOMO energy (Hartree): -0.1633
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.1619
Electronic spatial extent r2 (Bohr^2): 1066.9825
Zero-point vibrational energy (Hartree): 0.139159
Internal energy at 0 K (Hartree): -380.909137
Internal energy at 298.15 K (Hartree): -380.901695
Enthalpy at 298.15 K (Hartree): -380.900751
Free energy at 298.15 K (Hartree): -380.94077
Heat capacity at 298.15 K (cal/mol K): 29.491
Atomization energy at 0 K (kcal/mol): -1764.446748943
Atomization energy at 298.15 K (kcal/mol): -1774.8866161761
Atomization enthalpy at 298.15 K (kcal/mol): -1784.369532184
Atomization free energy at 298.15 K (kcal/mol): -1648.052614569