Molecule SMILES: CC(CC=O)NC=O
Rotational constants A, B, C (GHz): 2.21775, 1.82841, 1.14835
Dipole moment mu (Debye): 4.6606
Isotropic polarizability alpha (Bohr^3): 66.17
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1057.5653
Zero-point vibrational energy (Hartree): 0.139868
Internal energy at 0 K (Hartree): -401.038147
Internal energy at 298.15 K (Hartree): -401.028903
Enthalpy at 298.15 K (Hartree): -401.027958
Free energy at 298.15 K (Hartree): -401.07336
Heat capacity at 298.15 K (cal/mol K): 31.496
Atomization energy at 0 K (kcal/mol): -1624.502201799
Atomization energy at 298.15 K (kcal/mol): -1633.8100427961
Atomization enthalpy at 298.15 K (kcal/mol): -1643.292958804
Atomization free energy at 298.15 K (kcal/mol): -1512.592246739