Molecule SMILES: OC1C2C1C(=O)N2C=N
Rotational constants A, B, C (GHz): 2.45076, 1.56921, 1.27692
Dipole moment mu (Debye): 4.574
Isotropic polarizability alpha (Bohr^3): 68.98
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1017.3434
Zero-point vibrational energy (Hartree): 0.111847
Internal energy at 0 K (Hartree): -453.921052
Internal energy at 298.15 K (Hartree): -453.912816
Enthalpy at 298.15 K (Hartree): -453.911872
Free energy at 298.15 K (Hartree): -453.954486
Heat capacity at 298.15 K (cal/mol K): 29.721
Atomization energy at 0 K (kcal/mol): -1498.9144330661
Atomization energy at 298.15 K (kcal/mol): -1507.077697647
Atomization enthalpy at 298.15 K (kcal/mol): -1515.374621645
Atomization free energy at 298.15 K (kcal/mol): -1396.5093568291