Molecule SMILES: O=C1NCC2OC=NC12
Rotational constants A, B, C (GHz): 2.9227, 1.81071, 1.27022
Dipole moment mu (Debye): 4.7099
Isotropic polarizability alpha (Bohr^3): 64.84
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 942.5223
Zero-point vibrational energy (Hartree): 0.116189
Internal energy at 0 K (Hartree): -453.999125
Internal energy at 298.15 K (Hartree): -453.992298
Enthalpy at 298.15 K (Hartree): -453.991354
Free energy at 298.15 K (Hartree): -454.030939
Heat capacity at 298.15 K (cal/mol K): 25.721
Atomization energy at 0 K (kcal/mol): -1547.905943223
Atomization energy at 298.15 K (kcal/mol): -1556.953367985
Atomization enthalpy at 298.15 K (kcal/mol): -1565.250291983
Atomization free energy at 298.15 K (kcal/mol): -1444.484302406