Molecule SMILES: Cc1[nH]nnc(=NC)n1
Rotational constants A, B, C (GHz): 3.84486, 1.20718, 0.94595
Dipole moment mu (Debye): 4.4331
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0626
HOMO-LUMO gap (Hartree): 0.1667
Electronic spatial extent r2 (Bohr^2): 1229.8658
Zero-point vibrational energy (Hartree): 0.123846
Internal energy at 0 K (Hartree): -430.223134
Internal energy at 298.15 K (Hartree): -430.214523
Enthalpy at 298.15 K (Hartree): -430.213579
Free energy at 298.15 K (Hartree): -430.256744
Heat capacity at 298.15 K (cal/mol K): 30.842
Atomization energy at 0 K (kcal/mol): -1515.32755847
Atomization energy at 298.15 K (kcal/mol): -1524.143432411
Atomization enthalpy at 298.15 K (kcal/mol): -1533.033352414
Atomization free energy at 298.15 K (kcal/mol): -1405.935169518