Molecule SMILES: CC(CC(N)=O)NC=O
Rotational constants A, B, C (GHz): 2.84356, 0.95279, 0.79806
Dipole moment mu (Debye): 5.3736
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1450.2427
Zero-point vibrational energy (Hartree): 0.158614
Internal energy at 0 K (Hartree): -456.414087
Internal energy at 298.15 K (Hartree): -456.403973
Enthalpy at 298.15 K (Hartree): -456.403029
Free energy at 298.15 K (Hartree): -456.449998
Heat capacity at 298.15 K (cal/mol K): 36.004
Atomization energy at 0 K (kcal/mol): -1807.613093053
Atomization energy at 298.15 K (kcal/mol): -1818.152106708
Atomization enthalpy at 298.15 K (kcal/mol): -1828.8210147261
Atomization free energy at 298.15 K (kcal/mol): -1680.0204330651