Molecule SMILES: CNC(=O)C1CC2OC12
Rotational constants A, B, C (GHz): 3.1161, 1.22333, 1.02603
Dipole moment mu (Debye): 3.0782
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1200.4578
Zero-point vibrational energy (Hartree): 0.147682
Internal energy at 0 K (Hartree): -439.076049
Internal energy at 298.15 K (Hartree): -439.067387
Enthalpy at 298.15 K (Hartree): -439.066443
Free energy at 298.15 K (Hartree): -439.110147
Heat capacity at 298.15 K (cal/mol K): 31.443
Atomization energy at 0 K (kcal/mol): -1744.4379969691
Atomization energy at 298.15 K (kcal/mol): -1755.000228457
Atomization enthalpy at 298.15 K (kcal/mol): -1765.07614047
Atomization free energy at 298.15 K (kcal/mol): -1622.701250969