Molecule SMILES: CC(CO)C(=O)C(N)=O
Rotational constants A, B, C (GHz): 3.12819, 0.95931, 0.82507
Dipole moment mu (Debye): 2.2444
Isotropic polarizability alpha (Bohr^3): 69.12
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0643
HOMO-LUMO gap (Hartree): 0.1758
Electronic spatial extent r2 (Bohr^2): 1403.7472
Zero-point vibrational energy (Hartree): 0.145207
Internal energy at 0 K (Hartree): -476.268767
Internal energy at 298.15 K (Hartree): -476.258344
Enthalpy at 298.15 K (Hartree): -476.257399
Free energy at 298.15 K (Hartree): -476.304679
Heat capacity at 298.15 K (cal/mol K): 36.635
Atomization energy at 0 K (kcal/mol): -1728.6944236681
Atomization energy at 298.15 K (kcal/mol): -1738.150984298
Atomization enthalpy at 298.15 K (kcal/mol): -1748.226268802
Atomization free energy at 298.15 K (kcal/mol): -1607.839955322