Molecule SMILES: CC(O)C1(O)CNC1=O
Rotational constants A, B, C (GHz): 2.11306, 1.46805, 1.43749
Dipole moment mu (Debye): 2.4505
Isotropic polarizability alpha (Bohr^3): 68.03
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1059.2852
Zero-point vibrational energy (Hartree): 0.14578
Internal energy at 0 K (Hartree): -476.237197
Internal energy at 298.15 K (Hartree): -476.227587
Enthalpy at 298.15 K (Hartree): -476.226643
Free energy at 298.15 K (Hartree): -476.271418
Heat capacity at 298.15 K (cal/mol K): 35.407
Atomization energy at 0 K (kcal/mol): -1708.8839645381
Atomization energy at 298.15 K (kcal/mol): -1718.8506899851
Atomization enthalpy at 298.15 K (kcal/mol): -1728.9266019981
Atomization free energy at 298.15 K (kcal/mol): -1586.968378473