Molecule SMILES: CC(CO)C(N)=O
Rotational constants A, B, C (GHz): 4.44042, 1.61962, 1.51846
Dipole moment mu (Debye): 2.3876
Isotropic polarizability alpha (Bohr^3): 57.15
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 864.1732
Zero-point vibrational energy (Hartree): 0.135126
Internal energy at 0 K (Hartree): -362.946498
Internal energy at 298.15 K (Hartree): -362.937565
Enthalpy at 298.15 K (Hartree): -362.936621
Free energy at 298.15 K (Hartree): -362.98071
Heat capacity at 298.15 K (cal/mol K): 30.391
Atomization energy at 0 K (kcal/mol): -1470.8396804061
Atomization energy at 298.15 K (kcal/mol): -1479.453496449
Atomization enthalpy at 298.15 K (kcal/mol): -1488.34467147
Atomization free energy at 298.15 K (kcal/mol): -1367.428707242