Molecule SMILES: CC(=O)C1(CO)CN1
Rotational constants A, B, C (GHz): 2.42105, 2.1198, 1.38942
Dipole moment mu (Debye): 1.7717
Isotropic polarizability alpha (Bohr^3): 64.74
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 933.0787
Zero-point vibrational energy (Hartree): 0.141273
Internal energy at 0 K (Hartree): -400.991468
Internal energy at 298.15 K (Hartree): -400.982971
Enthalpy at 298.15 K (Hartree): -400.982027
Free energy at 298.15 K (Hartree): -401.024513
Heat capacity at 298.15 K (cal/mol K): 30.944
Atomization energy at 0 K (kcal/mol): -1595.2107091881
Atomization energy at 298.15 K (kcal/mol): -1604.987299408
Atomization enthalpy at 298.15 K (kcal/mol): -1614.470842925
Atomization free energy at 298.15 K (kcal/mol): -1481.940314616