Molecule SMILES: O=CC12OC3=NCC1C23
Rotational constants A, B, C (GHz): 3.96741, 1.47564, 1.22862
Dipole moment mu (Debye): 1.8736
Isotropic polarizability alpha (Bohr^3): 69.07
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0724
HOMO-LUMO gap (Hartree): 0.1609
Electronic spatial extent r2 (Bohr^2): 963.344
Zero-point vibrational energy (Hartree): 0.098537
Internal energy at 0 K (Hartree): -436.549439
Internal energy at 298.15 K (Hartree): -436.542279
Enthalpy at 298.15 K (Hartree): -436.541335
Free energy at 298.15 K (Hartree): -436.581078
Heat capacity at 298.15 K (cal/mol K): 27.106
Atomization energy at 0 K (kcal/mol): -1414.6707223071
Atomization energy at 298.15 K (kcal/mol): -1422.621261337
Atomization enthalpy at 298.15 K (kcal/mol): -1430.32518933
Atomization free energy at 298.15 K (kcal/mol): -1318.13285522