Molecule SMILES: OC12CC1C(=O)C1NC21
Rotational constants A, B, C (GHz): 2.66322, 1.66795, 1.31614
Dipole moment mu (Debye): 3.1811
Isotropic polarizability alpha (Bohr^3): 68.61
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 976.9029
Zero-point vibrational energy (Hartree): 0.124924
Internal energy at 0 K (Hartree): -437.8565
Internal energy at 298.15 K (Hartree): -437.849241
Enthalpy at 298.15 K (Hartree): -437.848297
Free energy at 298.15 K (Hartree): -437.887907
Heat capacity at 298.15 K (cal/mol K): 29.236
Atomization energy at 0 K (kcal/mol): -1607.0116434421
Atomization energy at 298.15 K (kcal/mol): -1616.677164569
Atomization enthalpy at 298.15 K (kcal/mol): -1625.567084572
Atomization free energy at 298.15 K (kcal/mol): -1496.957232495