Molecule SMILES: NC1=NCC2OC12C=O
Rotational constants A, B, C (GHz): 2.62534, 1.73754, 1.20032
Dipole moment mu (Debye): 1.7985
Isotropic polarizability alpha (Bohr^3): 68.08
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0571
HOMO-LUMO gap (Hartree): 0.1782
Electronic spatial extent r2 (Bohr^2): 1000.8281
Zero-point vibrational energy (Hartree): 0.112982
Internal energy at 0 K (Hartree): -453.947286
Internal energy at 298.15 K (Hartree): -453.939692
Enthalpy at 298.15 K (Hartree): -453.938748
Free energy at 298.15 K (Hartree): -453.979214
Heat capacity at 298.15 K (cal/mol K): 29.035
Atomization energy at 0 K (kcal/mol): -1515.376504172
Atomization energy at 298.15 K (kcal/mol): -1523.942629531
Atomization enthalpy at 298.15 K (kcal/mol): -1532.239553529
Atomization free energy at 298.15 K (kcal/mol): -1412.026399381