Molecule SMILES: CC(CO)C(=O)NC=N
Rotational constants A, B, C (GHz): 3.24894, 0.78314, 0.7091
Dipole moment mu (Debye): 1.1083
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 1627.1283
Zero-point vibrational energy (Hartree): 0.15835
Internal energy at 0 K (Hartree): -456.379769
Internal energy at 298.15 K (Hartree): -456.369425
Enthalpy at 298.15 K (Hartree): -456.368481
Free energy at 298.15 K (Hartree): -456.416436
Heat capacity at 298.15 K (cal/mol K): 36.121
Atomization energy at 0 K (kcal/mol): -1786.0782391911
Atomization energy at 298.15 K (kcal/mol): -1796.472925776
Atomization enthalpy at 298.15 K (kcal/mol): -1807.141833794
Atomization free energy at 298.15 K (kcal/mol): -1658.9599760071