Molecule SMILES: CC12NC(=O)C3C1OC23
Rotational constants A, B, C (GHz): 3.2088, 1.67693, 1.26112
Dipole moment mu (Debye): 2.8704
Isotropic polarizability alpha (Bohr^3): 68.41
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 970.4348
Zero-point vibrational energy (Hartree): 0.124486
Internal energy at 0 K (Hartree): -437.852803
Internal energy at 298.15 K (Hartree): -437.845731
Enthalpy at 298.15 K (Hartree): -437.844787
Free energy at 298.15 K (Hartree): -437.883916
Heat capacity at 298.15 K (cal/mol K): 28.531
Atomization energy at 0 K (kcal/mol): -1604.691742669
Atomization energy at 298.15 K (kcal/mol): -1614.474607979
Atomization enthalpy at 298.15 K (kcal/mol): -1623.364527982
Atomization free energy at 298.15 K (kcal/mol): -1494.452844076