Molecule SMILES: O=C1CC23NC4C2OC134
Rotational constants A, B, C (GHz): 3.25663, 1.75885, 1.56576
Dipole moment mu (Debye): 3.7054
Isotropic polarizability alpha (Bohr^3): 66.32
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0524
HOMO-LUMO gap (Hartree): 0.1866
Electronic spatial extent r2 (Bohr^2): 857.2784
Zero-point vibrational energy (Hartree): 0.099667
Internal energy at 0 K (Hartree): -436.507329
Internal energy at 298.15 K (Hartree): -436.500778
Enthalpy at 298.15 K (Hartree): -436.499834
Free energy at 298.15 K (Hartree): -436.538298
Heat capacity at 298.15 K (cal/mol K): 26.031
Atomization energy at 0 K (kcal/mol): -1388.2463183171
Atomization energy at 298.15 K (kcal/mol): -1396.5790103281
Atomization enthalpy at 298.15 K (kcal/mol): -1404.282938321
Atomization free energy at 298.15 K (kcal/mol): -1291.2880202