Molecule SMILES: CC1CNC(=N)C(=N)O1
Rotational constants A, B, C (GHz): 2.91075, 1.425, 0.98974
Dipole moment mu (Debye): 4.8141
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 1182.3276
Zero-point vibrational energy (Hartree): 0.149659
Internal energy at 0 K (Hartree): -435.294285
Internal energy at 298.15 K (Hartree): -435.285887
Enthalpy at 298.15 K (Hartree): -435.284943
Free energy at 298.15 K (Hartree): -435.327452
Heat capacity at 298.15 K (cal/mol K): 31.848
Atomization energy at 0 K (kcal/mol): -1720.507941254
Atomization energy at 298.15 K (kcal/mol): -1731.235207609
Atomization enthalpy at 298.15 K (kcal/mol): -1741.311119622
Atomization free energy at 298.15 K (kcal/mol): -1597.826794209