Molecule SMILES: C1NC1C1=CN=CN=C1
Rotational constants A, B, C (GHz): 4.53287, 1.13668, 0.97137
Dipole moment mu (Debye): 3.7836
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1184.2397
Zero-point vibrational energy (Hartree): 0.127992
Internal energy at 0 K (Hartree): -396.950384
Internal energy at 298.15 K (Hartree): -396.943282
Enthalpy at 298.15 K (Hartree): -396.942338
Free energy at 298.15 K (Hartree): -396.98259
Heat capacity at 298.15 K (cal/mol K): 26.673
Atomization energy at 0 K (kcal/mol): -1641.725441322
Atomization energy at 298.15 K (kcal/mol): -1651.4894813621
Atomization enthalpy at 298.15 K (kcal/mol): -1660.379401365
Atomization free energy at 298.15 K (kcal/mol): -1532.068243572