Molecule SMILES: Cc1cnc(o1)C(=N)N
Rotational constants A, B, C (GHz): 4.1221, 1.13114, 0.89377
Dipole moment mu (Debye): 1.6262
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2003
Electronic spatial extent r2 (Bohr^2): 1266.2549
Zero-point vibrational energy (Hartree): 0.12536
Internal energy at 0 K (Hartree): -434.118235
Internal energy at 298.15 K (Hartree): -434.109817
Enthalpy at 298.15 K (Hartree): -434.108873
Free energy at 298.15 K (Hartree): -434.151473
Heat capacity at 298.15 K (cal/mol K): 31.031
Atomization energy at 0 K (kcal/mol): -1610.3776017181
Atomization energy at 298.15 K (kcal/mol): -1619.3152124051
Atomization enthalpy at 298.15 K (kcal/mol): -1628.205132408
Atomization free energy at 298.15 K (kcal/mol): -1501.111969584