Molecule SMILES: CC(=O)CC(O)C(N)=O
Rotational constants A, B, C (GHz): 2.80673, 1.05953, 0.83494
Dipole moment mu (Debye): 3.6914
Isotropic polarizability alpha (Bohr^3): 69.17
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1373.561
Zero-point vibrational energy (Hartree): 0.145172
Internal energy at 0 K (Hartree): -476.285445
Internal energy at 298.15 K (Hartree): -476.275539
Enthalpy at 298.15 K (Hartree): -476.274595
Free energy at 298.15 K (Hartree): -476.32103
Heat capacity at 298.15 K (cal/mol K): 35.602
Atomization energy at 0 K (kcal/mol): -1739.1600187701
Atomization energy at 298.15 K (kcal/mol): -1748.941001553
Atomization enthalpy at 298.15 K (kcal/mol): -1759.016913566
Atomization free energy at 298.15 K (kcal/mol): -1618.100354981