Molecule SMILES: O=CC12CC3NC1C3O2
Rotational constants A, B, C (GHz): 3.75888, 1.4255, 1.36746
Dipole moment mu (Debye): 3.8363
Isotropic polarizability alpha (Bohr^3): 70.37
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 961.4553
Zero-point vibrational energy (Hartree): 0.125315
Internal energy at 0 K (Hartree): -437.830487
Internal energy at 298.15 K (Hartree): -437.823777
Enthalpy at 298.15 K (Hartree): -437.822832
Free energy at 298.15 K (Hartree): -437.861751
Heat capacity at 298.15 K (cal/mol K): 26.651
Atomization energy at 0 K (kcal/mol): -1590.688251825
Atomization energy at 298.15 K (kcal/mol): -1600.6982753931
Atomization enthalpy at 298.15 K (kcal/mol): -1609.587567887
Atomization free energy at 298.15 K (kcal/mol): -1480.5441070911