Molecule SMILES: CC(O)C(O)COC=N
Rotational constants A, B, C (GHz): 4.03338, 0.70939, 0.62498
Dipole moment mu (Debye): 2.0712
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 1770.2285
Zero-point vibrational energy (Hartree): 0.167936
Internal energy at 0 K (Hartree): -477.413294
Internal energy at 298.15 K (Hartree): -477.402441
Enthalpy at 298.15 K (Hartree): -477.401496
Free energy at 298.15 K (Hartree): -477.450441
Heat capacity at 298.15 K (cal/mol K): 37.917
Atomization energy at 0 K (kcal/mol): -1819.0437969971
Atomization energy at 298.15 K (kcal/mol): -1830.0076342451
Atomization enthalpy at 298.15 K (kcal/mol): -1841.2689107591
Atomization free energy at 298.15 K (kcal/mol): -1685.593340494