Molecule SMILES: CC12COC1=NCCN2
Rotational constants A, B, C (GHz): 2.52614, 1.75562, 1.38752
Dipole moment mu (Debye): 3.765
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1007.5732
Zero-point vibrational energy (Hartree): 0.161714
Internal energy at 0 K (Hartree): -419.1909
Internal energy at 298.15 K (Hartree): -419.183071
Enthalpy at 298.15 K (Hartree): -419.182127
Free energy at 298.15 K (Hartree): -419.222836
Heat capacity at 298.15 K (cal/mol K): 30.968
Atomization energy at 0 K (kcal/mol): -1804.237094633
Atomization energy at 298.15 K (kcal/mol): -1816.210593862
Atomization enthalpy at 298.15 K (kcal/mol): -1826.87950188
Atomization free energy at 298.15 K (kcal/mol): -1674.406110042