Molecule SMILES: CC(O)C1(NC1C)C=O
Rotational constants A, B, C (GHz): 2.08844, 1.37424, 1.17105
Dipole moment mu (Debye): 2.8853
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1196.6993
Zero-point vibrational energy (Hartree): 0.168772
Internal energy at 0 K (Hartree): -440.277134
Internal energy at 298.15 K (Hartree): -440.26726
Enthalpy at 298.15 K (Hartree): -440.266316
Free energy at 298.15 K (Hartree): -440.311619
Heat capacity at 298.15 K (cal/mol K): 36.521
Atomization energy at 0 K (kcal/mol): -1870.27802432
Atomization energy at 298.15 K (kcal/mol): -1881.8568203881
Atomization enthalpy at 298.15 K (kcal/mol): -1893.118724411
Atomization free energy at 298.15 K (kcal/mol): -1735.413162531