Molecule SMILES: N1=CC2=C(N3CC2C3)N1
Rotational constants A, B, C (GHz): 4.22607, 1.61441, 1.40229
Dipole moment mu (Debye): 2.1947
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 914.1856
Zero-point vibrational energy (Hartree): 0.129545
Internal energy at 0 K (Hartree): -396.863381
Internal energy at 298.15 K (Hartree): -396.857405
Enthalpy at 298.15 K (Hartree): -396.856461
Free energy at 298.15 K (Hartree): -396.893663
Heat capacity at 298.15 K (cal/mol K): 24.805
Atomization energy at 0 K (kcal/mol): -1587.130275795
Atomization energy at 298.15 K (kcal/mol): -1597.6008909691
Atomization enthalpy at 298.15 K (kcal/mol): -1606.490810972
Atomization free energy at 298.15 K (kcal/mol): -1476.265750729