Molecule SMILES: CCC(CO)NC(C)=O
Rotational constants A, B, C (GHz): 1.90154, 1.14077, 0.85789
Dipole moment mu (Debye): 3.6667
Isotropic polarizability alpha (Bohr^3): 80.17
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0406
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1474.8317
Zero-point vibrational energy (Hartree): 0.191795
Internal energy at 0 K (Hartree): -441.525615
Internal energy at 298.15 K (Hartree): -441.514182
Enthalpy at 298.15 K (Hartree): -441.513238
Free energy at 298.15 K (Hartree): -441.56371
Heat capacity at 298.15 K (cal/mol K): 39.618
Atomization energy at 0 K (kcal/mol): -2025.8594682351
Atomization energy at 298.15 K (kcal/mol): -2038.23708326
Atomization enthalpy at 298.15 K (kcal/mol): -2050.6849792931
Atomization free energy at 298.15 K (kcal/mol): -1879.8889521641