Molecule SMILES: CC(CCNC=O)C=O
Rotational constants A, B, C (GHz): 3.6839, 0.64124, 0.58903
Dipole moment mu (Debye): 1.9293
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1856.4887
Zero-point vibrational energy (Hartree): 0.168591
Internal energy at 0 K (Hartree): -440.323444
Internal energy at 298.15 K (Hartree): -440.312705
Enthalpy at 298.15 K (Hartree): -440.311761
Free energy at 298.15 K (Hartree): -440.362102
Heat capacity at 298.15 K (cal/mol K): 36.28
Atomization energy at 0 K (kcal/mol): -1899.33796611
Atomization energy at 298.15 K (kcal/mol): -1910.373966893
Atomization enthalpy at 298.15 K (kcal/mol): -1921.635870916
Atomization free energy at 298.15 K (kcal/mol): -1767.091699378