Molecule SMILES: N=C1OCC2N=CNC12
Rotational constants A, B, C (GHz): 2.74037, 1.93572, 1.32864
Dipole moment mu (Debye): 0.7567
Isotropic polarizability alpha (Bohr^3): 69.2
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 936.6345
Zero-point vibrational energy (Hartree): 0.128626
Internal energy at 0 K (Hartree): -434.097091
Internal energy at 298.15 K (Hartree): -434.090282
Enthalpy at 298.15 K (Hartree): -434.089338
Free energy at 298.15 K (Hartree): -434.128657
Heat capacity at 298.15 K (cal/mol K): 26.325
Atomization energy at 0 K (kcal/mol): -1597.109551422
Atomization energy at 298.15 K (kcal/mol): -1607.0568240901
Atomization enthalpy at 298.15 K (kcal/mol): -1615.946744093
Atomization free energy at 298.15 K (kcal/mol): -1486.79472424