Molecule SMILES: CC12OCC1NC2=N
Rotational constants A, B, C (GHz): 2.97581, 2.30361, 1.76376
Dipole moment mu (Debye): 3.6887
Isotropic polarizability alpha (Bohr^3): 66.8
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 805.7572
Zero-point vibrational energy (Hartree): 0.130819
Internal energy at 0 K (Hartree): -379.89095
Internal energy at 298.15 K (Hartree): -379.883679
Enthalpy at 298.15 K (Hartree): -379.882734
Free energy at 298.15 K (Hartree): -379.922129
Heat capacity at 298.15 K (cal/mol K): 27.714
Atomization energy at 0 K (kcal/mol): -1520.206440945
Atomization energy at 298.15 K (kcal/mol): -1529.863804455
Atomization enthalpy at 298.15 K (kcal/mol): -1538.753724458
Atomization free energy at 298.15 K (kcal/mol): -1412.398512218