Molecule SMILES: CC12OC3(C=O)C1NC23
Rotational constants A, B, C (GHz): 3.42766, 1.39831, 1.12825
Dipole moment mu (Debye): 3.1037
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.1976
Electronic spatial extent r2 (Bohr^2): 1070.1779
Zero-point vibrational energy (Hartree): 0.122048
Internal energy at 0 K (Hartree): -437.777379
Internal energy at 298.15 K (Hartree): -437.769505
Enthalpy at 298.15 K (Hartree): -437.768561
Free energy at 298.15 K (Hartree): -437.809837
Heat capacity at 298.15 K (cal/mol K): 29.651
Atomization energy at 0 K (kcal/mol): -1557.3625038531
Atomization energy at 298.15 K (kcal/mol): -1566.642106945
Atomization enthalpy at 298.15 K (kcal/mol): -1575.532026948
Atomization free energy at 298.15 K (kcal/mol): -1447.9676048651