Molecule SMILES: OC12CC3OC(=N)C1C23
Rotational constants A, B, C (GHz): 3.20694, 1.59114, 1.30177
Dipole moment mu (Debye): 2.3486
Isotropic polarizability alpha (Bohr^3): 69.78
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 970.0773
Zero-point vibrational energy (Hartree): 0.125729
Internal energy at 0 K (Hartree): -437.868091
Internal energy at 298.15 K (Hartree): -437.861172
Enthalpy at 298.15 K (Hartree): -437.860227
Free energy at 298.15 K (Hartree): -437.899169
Heat capacity at 298.15 K (cal/mol K): 28.114
Atomization energy at 0 K (kcal/mol): -1614.2851002611
Atomization energy at 298.15 K (kcal/mol): -1624.163974448
Atomization enthalpy at 298.15 K (kcal/mol): -1633.053266942
Atomization free energy at 298.15 K (kcal/mol): -1504.024238853