Molecule SMILES: O=C1OC=NC2CNC12
Rotational constants A, B, C (GHz): 2.75543, 1.85829, 1.26929
Dipole moment mu (Debye): 2.9245
Isotropic polarizability alpha (Bohr^3): 66.06
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 951.6712
Zero-point vibrational energy (Hartree): 0.115311
Internal energy at 0 K (Hartree): -453.955644
Internal energy at 298.15 K (Hartree): -453.948773
Enthalpy at 298.15 K (Hartree): -453.947829
Free energy at 298.15 K (Hartree): -453.987283
Heat capacity at 298.15 K (cal/mol K): 26.101
Atomization energy at 0 K (kcal/mol): -1520.6212243941
Atomization energy at 298.15 K (kcal/mol): -1529.6410387601
Atomization enthalpy at 298.15 K (kcal/mol): -1537.937962758
Atomization free energy at 298.15 K (kcal/mol): -1417.089769502