Molecule SMILES: N=C1OC2C3NC(=C1)C23
Rotational constants A, B, C (GHz): 3.99675, 1.61647, 1.32386
Dipole moment mu (Debye): 3.8473
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0607
HOMO-LUMO gap (Hartree): 0.1734
Electronic spatial extent r2 (Bohr^2): 926.7058
Zero-point vibrational energy (Hartree): 0.113975
Internal energy at 0 K (Hartree): -416.688309
Internal energy at 298.15 K (Hartree): -416.681847
Enthalpy at 298.15 K (Hartree): -416.680903
Free energy at 298.15 K (Hartree): -416.719061
Heat capacity at 298.15 K (cal/mol K): 26.321
Atomization energy at 0 K (kcal/mol): -1489.541958642
Atomization energy at 298.15 K (kcal/mol): -1498.819051698
Atomization enthalpy at 298.15 K (kcal/mol): -1507.115975696
Atomization free energy at 298.15 K (kcal/mol): -1385.709926939