Molecule SMILES: CC(=O)C1OC2CNC12
Rotational constants A, B, C (GHz): 2.89249, 1.42165, 1.2789
Dipole moment mu (Debye): 4.6979
Isotropic polarizability alpha (Bohr^3): 71.39
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1064.3687
Zero-point vibrational energy (Hartree): 0.146693
Internal energy at 0 K (Hartree): -439.046016
Internal energy at 298.15 K (Hartree): -439.037542
Enthalpy at 298.15 K (Hartree): -439.036598
Free energy at 298.15 K (Hartree): -439.079891
Heat capacity at 298.15 K (cal/mol K): 31.087
Atomization energy at 0 K (kcal/mol): -1725.5920191721
Atomization energy at 298.15 K (kcal/mol): -1736.272222352
Atomization enthalpy at 298.15 K (kcal/mol): -1746.348134365
Atomization free energy at 298.15 K (kcal/mol): -1603.715338665