Molecule SMILES: C1C23OC=NC12C1OC31
Rotational constants A, B, C (GHz): 3.88458, 1.76583, 1.693
Dipole moment mu (Debye): 1.1077
Isotropic polarizability alpha (Bohr^3): 62.87
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 808.2325
Zero-point vibrational energy (Hartree): 0.101528
Internal energy at 0 K (Hartree): -436.581896
Internal energy at 298.15 K (Hartree): -436.575886
Enthalpy at 298.15 K (Hartree): -436.574942
Free energy at 298.15 K (Hartree): -436.611862
Heat capacity at 298.15 K (cal/mol K): 24.936
Atomization energy at 0 K (kcal/mol): -1435.03778192
Atomization energy at 298.15 K (kcal/mol): -1443.7099563001
Atomization enthalpy at 298.15 K (kcal/mol): -1451.413884293
Atomization free energy at 298.15 K (kcal/mol): -1337.450092276