Molecule SMILES: CC(=NO)CC(=O)NC
Rotational constants A, B, C (GHz): 2.68904, 0.94212, 0.81113
Dipole moment mu (Debye): 3.0418
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1473.3906
Zero-point vibrational energy (Hartree): 0.156472
Internal energy at 0 K (Hartree): -456.343924
Internal energy at 298.15 K (Hartree): -456.332928
Enthalpy at 298.15 K (Hartree): -456.331984
Free energy at 298.15 K (Hartree): -456.382541
Heat capacity at 298.15 K (cal/mol K): 37.152
Atomization energy at 0 K (kcal/mol): -1763.5851790861
Atomization energy at 298.15 K (kcal/mol): -1773.570729803
Atomization enthalpy at 298.15 K (kcal/mol): -1784.239637821
Atomization free energy at 298.15 K (kcal/mol): -1637.690558452