Molecule SMILES: COC1CC2NC(=O)C12
Rotational constants A, B, C (GHz): 2.6991, 1.43707, 1.09954
Dipole moment mu (Debye): 4.5606
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1134.8686
Zero-point vibrational energy (Hartree): 0.147671
Internal energy at 0 K (Hartree): -439.076143
Internal energy at 298.15 K (Hartree): -439.067813
Enthalpy at 298.15 K (Hartree): -439.066868
Free energy at 298.15 K (Hartree): -439.10949
Heat capacity at 298.15 K (cal/mol K): 30.982
Atomization energy at 0 K (kcal/mol): -1744.496982815
Atomization energy at 298.15 K (kcal/mol): -1755.2675472911
Atomization enthalpy at 298.15 K (kcal/mol): -1765.342831795
Atomization free energy at 298.15 K (kcal/mol): -1622.288977556