Molecule SMILES: O=C1OC=NCC2CN12
Rotational constants A, B, C (GHz): 2.45204, 2.10612, 1.2819
Dipole moment mu (Debye): 3.1236
Isotropic polarizability alpha (Bohr^3): 66.16
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 939.1169
Zero-point vibrational energy (Hartree): 0.11452
Internal energy at 0 K (Hartree): -453.95394
Internal energy at 298.15 K (Hartree): -453.946929
Enthalpy at 298.15 K (Hartree): -453.945985
Free energy at 298.15 K (Hartree): -453.98553
Heat capacity at 298.15 K (cal/mol K): 26.623
Atomization energy at 0 K (kcal/mol): -1519.551949058
Atomization energy at 298.15 K (kcal/mol): -1528.4839121641
Atomization enthalpy at 298.15 K (kcal/mol): -1536.780836162
Atomization free energy at 298.15 K (kcal/mol): -1415.989746225