Molecule SMILES: C1Cn2c1c(c(n2)N)N
Rotational constants A, B, C (GHz): 3.14337, 1.50984, 1.04886
Dipole moment mu (Debye): 2.8096
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.1847
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1115.5881
Zero-point vibrational energy (Hartree): 0.138939
Internal energy at 0 K (Hartree): -414.162461
Internal energy at 298.15 K (Hartree): -414.154248
Enthalpy at 298.15 K (Hartree): -414.153304
Free energy at 298.15 K (Hartree): -414.195208
Heat capacity at 298.15 K (cal/mol K): 30.953
Atomization energy at 0 K (kcal/mol): -1625.858876257
Atomization energy at 298.15 K (kcal/mol): -1635.813679033
Atomization enthalpy at 298.15 K (kcal/mol): -1645.296595041
Atomization free energy at 298.15 K (kcal/mol): -1509.547573071