Molecule SMILES: N=C1OCC2=NC=CN12
Rotational constants A, B, C (GHz): 3.4284, 1.77716, 1.17918
Dipole moment mu (Debye): 1.1483
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 956.4876
Zero-point vibrational energy (Hartree): 0.104865
Internal energy at 0 K (Hartree): -432.917893
Internal energy at 298.15 K (Hartree): -432.911499
Enthalpy at 298.15 K (Hartree): -432.910555
Free energy at 298.15 K (Hartree): -432.948811
Heat capacity at 298.15 K (cal/mol K): 24.655
Atomization energy at 0 K (kcal/mol): -1485.003813554
Atomization energy at 298.15 K (kcal/mol): -1493.434396969
Atomization enthalpy at 298.15 K (kcal/mol): -1501.138324962
Atomization free energy at 298.15 K (kcal/mol): -1387.653322312