Molecule SMILES: C1Cn2c1nc(n2)N
Rotational constants A, B, C (GHz): 6.5728, 1.69602, 1.38353
Dipole moment mu (Debye): 2.495
Isotropic polarizability alpha (Bohr^3): 64.8
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 854.7875
Zero-point vibrational energy (Hartree): 0.110547
Internal energy at 0 K (Hartree): -374.890717
Internal energy at 298.15 K (Hartree): -374.884235
Enthalpy at 298.15 K (Hartree): -374.88329
Free energy at 298.15 K (Hartree): -374.921326
Heat capacity at 298.15 K (cal/mol K): 24.419
Atomization energy at 0 K (kcal/mol): -1359.527741423
Atomization energy at 298.15 K (kcal/mol): -1367.902476537
Atomization enthalpy at 298.15 K (kcal/mol): -1375.60640453
Atomization free energy at 298.15 K (kcal/mol): -1264.372904172