Molecule SMILES: CC(CNC=O)CC=O
Rotational constants A, B, C (GHz): 4.56528, 0.63991, 0.61587
Dipole moment mu (Debye): 4.6246
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1790.2212
Zero-point vibrational energy (Hartree): 0.168264
Internal energy at 0 K (Hartree): -440.324143
Internal energy at 298.15 K (Hartree): -440.313496
Enthalpy at 298.15 K (Hartree): -440.312551
Free energy at 298.15 K (Hartree): -440.361927
Heat capacity at 298.15 K (cal/mol K): 36.274
Atomization energy at 0 K (kcal/mol): -1899.776594901
Atomization energy at 298.15 K (kcal/mol): -1910.870326512
Atomization enthalpy at 298.15 K (kcal/mol): -1922.131603026
Atomization free energy at 298.15 K (kcal/mol): -1766.981885303