Molecule SMILES: CC1(CO1)C1=NON=N1
Rotational constants A, B, C (GHz): 3.78938, 1.28957, 1.06491
Dipole moment mu (Debye): 2.8474
Isotropic polarizability alpha (Bohr^3): 62.98
HOMO energy (Hartree): -0.2905
LUMO energy (Hartree): -0.0798
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1081.2223
Zero-point vibrational energy (Hartree): 0.099167
Internal energy at 0 K (Hartree): -469.925334
Internal energy at 298.15 K (Hartree): -469.917624
Enthalpy at 298.15 K (Hartree): -469.91668
Free energy at 298.15 K (Hartree): -469.958955
Heat capacity at 298.15 K (cal/mol K): 27.597
Atomization energy at 0 K (kcal/mol): -1352.9972552601
Atomization energy at 298.15 K (kcal/mol): -1360.601409322
Atomization enthalpy at 298.15 K (kcal/mol): -1368.305337315
Atomization free energy at 298.15 K (kcal/mol): -1257.086897173