Molecule SMILES: CCCc1cnncn1
Rotational constants A, B, C (GHz): 4.81271, 0.87747, 0.79128
Dipole moment mu (Debye): 3.4258
Isotropic polarizability alpha (Bohr^3): 80.62
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0687
HOMO-LUMO gap (Hartree): 0.1662
Electronic spatial extent r2 (Bohr^2): 1465.676
Zero-point vibrational energy (Hartree): 0.148775
Internal energy at 0 K (Hartree): -398.14972
Internal energy at 298.15 K (Hartree): -398.14127
Enthalpy at 298.15 K (Hartree): -398.140325
Free energy at 298.15 K (Hartree): -398.184085
Heat capacity at 298.15 K (cal/mol K): 30.268
Atomization energy at 0 K (kcal/mol): -1766.467955432
Atomization energy at 298.15 K (kcal/mol): -1777.1632188281
Atomization enthalpy at 298.15 K (kcal/mol): -1787.238503332
Atomization free energy at 298.15 K (kcal/mol): -1644.7945878411