Molecule SMILES: C(CC(=NO)CO)CO
Rotational constants A, B, C (GHz): 2.53145, 0.73165, 0.57562
Dipole moment mu (Debye): 2.0642
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1868.884
Zero-point vibrational energy (Hartree): 0.167468
Internal energy at 0 K (Hartree): -477.365882
Internal energy at 298.15 K (Hartree): -477.354759
Enthalpy at 298.15 K (Hartree): -477.353815
Free energy at 298.15 K (Hartree): -477.403179
Heat capacity at 298.15 K (cal/mol K): 38.592
Atomization energy at 0 K (kcal/mol): -1789.2923402891
Atomization energy at 298.15 K (kcal/mol): -1800.0867501071
Atomization enthalpy at 298.15 K (kcal/mol): -1811.3486541301
Atomization free energy at 298.15 K (kcal/mol): -1655.9360101361