Molecule SMILES: CC(O)CC(CO)=NO
Rotational constants A, B, C (GHz): 2.90056, 0.86934, 0.7801
Dipole moment mu (Debye): 1.9159
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1538.4221
Zero-point vibrational energy (Hartree): 0.167794
Internal energy at 0 K (Hartree): -477.374273
Internal energy at 298.15 K (Hartree): -477.363502
Enthalpy at 298.15 K (Hartree): -477.362558
Free energy at 298.15 K (Hartree): -477.410807
Heat capacity at 298.15 K (cal/mol K): 38.666
Atomization energy at 0 K (kcal/mol): -1794.5577683081
Atomization energy at 298.15 K (kcal/mol): -1805.5730612941
Atomization enthalpy at 298.15 K (kcal/mol): -1816.834965317
Atomization free energy at 298.15 K (kcal/mol): -1660.7226487881