Molecule SMILES: Cc1c(nn[nH]1)N=CN
Rotational constants A, B, C (GHz): 3.35144, 1.09721, 0.83117
Dipole moment mu (Debye): 3.0019
Isotropic polarizability alpha (Bohr^3): 80.79
HOMO energy (Hartree): -0.1981
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1330.0075
Zero-point vibrational energy (Hartree): 0.12552
Internal energy at 0 K (Hartree): -430.264494
Internal energy at 298.15 K (Hartree): -430.255705
Enthalpy at 298.15 K (Hartree): -430.254761
Free energy at 298.15 K (Hartree): -430.298478
Heat capacity at 298.15 K (cal/mol K): 31.425
Atomization energy at 0 K (kcal/mol): -1541.28133071
Atomization energy at 298.15 K (kcal/mol): -1549.985508049
Atomization enthalpy at 298.15 K (kcal/mol): -1558.875428052
Atomization free energy at 298.15 K (kcal/mol): -1432.123630124