Molecule SMILES: C1C2NC2C2=C1NC=C2
Rotational constants A, B, C (GHz): 3.92542, 1.54909, 1.20814
Dipole moment mu (Debye): 1.8735
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.1894
LUMO energy (Hartree): 0.0454
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 1006.5101
Zero-point vibrational energy (Hartree): 0.140556
Internal energy at 0 K (Hartree): -380.879935
Internal energy at 298.15 K (Hartree): -380.873387
Enthalpy at 298.15 K (Hartree): -380.872443
Free energy at 298.15 K (Hartree): -380.910596
Heat capacity at 298.15 K (cal/mol K): 27.258
Atomization energy at 0 K (kcal/mol): -1746.122231125
Atomization energy at 298.15 K (kcal/mol): -1757.123091404
Atomization enthalpy at 298.15 K (kcal/mol): -1766.606007412
Atomization free energy at 298.15 K (kcal/mol): -1629.118158003