Molecule SMILES: C1Cc2c(n[nH]c2N)C1
Rotational constants A, B, C (GHz): 3.13763, 1.51109, 1.04724
Dipole moment mu (Debye): 3.1121
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.1981
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 1125.8549
Zero-point vibrational energy (Hartree): 0.151758
Internal energy at 0 K (Hartree): -398.157718
Internal energy at 298.15 K (Hartree): -398.149853
Enthalpy at 298.15 K (Hartree): -398.148908
Free energy at 298.15 K (Hartree): -398.189903
Heat capacity at 298.15 K (cal/mol K): 30.421
Atomization energy at 0 K (kcal/mol): -1771.486772414
Atomization energy at 298.15 K (kcal/mol): -1782.5491285751
Atomization enthalpy at 298.15 K (kcal/mol): -1792.624413079
Atomization free energy at 298.15 K (kcal/mol): -1648.4454352031