Molecule SMILES: CC(=O)C1(O)CNC1=O
Rotational constants A, B, C (GHz): 2.28096, 1.48681, 1.33399
Dipole moment mu (Debye): 2.1284
Isotropic polarizability alpha (Bohr^3): 66.14
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1045.272
Zero-point vibrational energy (Hartree): 0.121574
Internal energy at 0 K (Hartree): -475.055416
Internal energy at 298.15 K (Hartree): -475.045954
Enthalpy at 298.15 K (Hartree): -475.04501
Free energy at 298.15 K (Hartree): -475.090183
Heat capacity at 298.15 K (cal/mol K): 33.255
Atomization energy at 0 K (kcal/mol): -1595.1573709231
Atomization energy at 298.15 K (kcal/mol): -1603.439862214
Atomization enthalpy at 298.15 K (kcal/mol): -1612.329782217
Atomization free energy at 298.15 K (kcal/mol): -1486.9553665441