Molecule SMILES: O=C1OCC2NC=NC12
Rotational constants A, B, C (GHz): 3.11169, 1.71695, 1.24948
Dipole moment mu (Debye): 6.291
Isotropic polarizability alpha (Bohr^3): 64.86
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 952.7135
Zero-point vibrational energy (Hartree): 0.115902
Internal energy at 0 K (Hartree): -453.991806
Internal energy at 298.15 K (Hartree): -453.984908
Enthalpy at 298.15 K (Hartree): -453.983964
Free energy at 298.15 K (Hartree): -454.023892
Heat capacity at 298.15 K (cal/mol K): 25.847
Atomization energy at 0 K (kcal/mol): -1543.313204852
Atomization energy at 298.15 K (kcal/mol): -1552.316076475
Atomization enthalpy at 298.15 K (kcal/mol): -1560.613000473
Atomization free energy at 298.15 K (kcal/mol): -1440.062246483