Molecule SMILES: Cc1cc(ncn1)N
Rotational constants A, B, C (GHz): 4.12567, 1.82578, 1.27634
Dipole moment mu (Debye): 3.377
Isotropic polarizability alpha (Bohr^3): 71.15
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 921.5252
Zero-point vibrational energy (Hartree): 0.121177
Internal energy at 0 K (Hartree): -358.919727
Internal energy at 298.15 K (Hartree): -358.912468
Enthalpy at 298.15 K (Hartree): -358.911523
Free energy at 298.15 K (Hartree): -358.951222
Heat capacity at 298.15 K (cal/mol K): 27.143
Atomization energy at 0 K (kcal/mol): -1526.335948857
Atomization energy at 298.15 K (kcal/mol): -1535.112289731
Atomization enthalpy at 298.15 K (kcal/mol): -1543.409213729
Atomization free energy at 298.15 K (kcal/mol): -1425.359710613