Molecule SMILES: CC(CO)NC(C)=O
Rotational constants A, B, C (GHz): 3.42843, 1.18925, 1.02786
Dipole moment mu (Debye): 3.8986
Isotropic polarizability alpha (Bohr^3): 69.51
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0418
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1209.7717
Zero-point vibrational energy (Hartree): 0.163321
Internal energy at 0 K (Hartree): -402.237581
Internal energy at 298.15 K (Hartree): -402.22746
Enthalpy at 298.15 K (Hartree): -402.226516
Free energy at 298.15 K (Hartree): -402.274425
Heat capacity at 298.15 K (cal/mol K): 34.722
Atomization energy at 0 K (kcal/mol): -1749.306211791
Atomization energy at 298.15 K (kcal/mol): -1759.840832883
Atomization enthalpy at 298.15 K (kcal/mol): -1770.51036841
Atomization free energy at 298.15 K (kcal/mol): -1625.048762138