Molecule SMILES: C1OCC2NC2C2NC12
Rotational constants A, B, C (GHz): 2.42581, 1.93884, 1.29444
Dipole moment mu (Debye): 2.2107
Isotropic polarizability alpha (Bohr^3): 74.92
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1003.9978
Zero-point vibrational energy (Hartree): 0.162985
Internal energy at 0 K (Hartree): -419.13985
Internal energy at 298.15 K (Hartree): -419.132608
Enthalpy at 298.15 K (Hartree): -419.131664
Free energy at 298.15 K (Hartree): -419.171312
Heat capacity at 298.15 K (cal/mol K): 29.303
Atomization energy at 0 K (kcal/mol): -1772.2027601831
Atomization energy at 298.15 K (kcal/mol): -1784.5446071951
Atomization enthalpy at 298.15 K (kcal/mol): -1795.213515213
Atomization free energy at 298.15 K (kcal/mol): -1642.074336326