Molecule SMILES: CC(C)OC(=O)NC=O
Rotational constants A, B, C (GHz): 4.38937, 0.78954, 0.72947
Dipole moment mu (Debye): 4.9841
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1578.202
Zero-point vibrational energy (Hartree): 0.1452
Internal energy at 0 K (Hartree): -476.295793
Internal energy at 298.15 K (Hartree): -476.285734
Enthalpy at 298.15 K (Hartree): -476.28479
Free energy at 298.15 K (Hartree): -476.331812
Heat capacity at 298.15 K (cal/mol K): 34.764
Atomization energy at 0 K (kcal/mol): -1745.6534819021
Atomization energy at 298.15 K (kcal/mol): -1755.338455808
Atomization enthalpy at 298.15 K (kcal/mol): -1765.414367821
Atomization free energy at 298.15 K (kcal/mol): -1624.8661570191