Molecule SMILES: c1c(c(c2n1CC2)N)N
Rotational constants A, B, C (GHz): 3.15119, 1.46191, 1.02695
Dipole moment mu (Debye): 1.3328
Isotropic polarizability alpha (Bohr^3): 82.53
HOMO energy (Hartree): -0.1709
LUMO energy (Hartree): 0.0471
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1148.1957
Zero-point vibrational energy (Hartree): 0.150254
Internal energy at 0 K (Hartree): -398.114992
Internal energy at 298.15 K (Hartree): -398.106519
Enthalpy at 298.15 K (Hartree): -398.105575
Free energy at 298.15 K (Hartree): -398.147966
Heat capacity at 298.15 K (cal/mol K): 32.234
Atomization energy at 0 K (kcal/mol): -1744.67582288
Atomization energy at 298.15 K (kcal/mol): -1755.356653569
Atomization enthalpy at 298.15 K (kcal/mol): -1765.432565582
Atomization free energy at 298.15 K (kcal/mol): -1622.12959027