Molecule SMILES: CC12OC=NC3C1NC23
Rotational constants A, B, C (GHz): 2.82979, 2.15844, 1.43289
Dipole moment mu (Debye): 0.6763
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 900.3668
Zero-point vibrational energy (Hartree): 0.138519
Internal energy at 0 K (Hartree): -417.955711
Internal energy at 298.15 K (Hartree): -417.949044
Enthalpy at 298.15 K (Hartree): -417.9481
Free energy at 298.15 K (Hartree): -417.986353
Heat capacity at 298.15 K (cal/mol K): 27.441
Atomization energy at 0 K (kcal/mol): -1656.996500346
Atomization energy at 298.15 K (kcal/mol): -1667.9220595451
Atomization enthalpy at 298.15 K (kcal/mol): -1677.404975553
Atomization free energy at 298.15 K (kcal/mol): -1539.7244808811