Molecule SMILES: CN=COC(CO)CO
Rotational constants A, B, C (GHz): 2.19354, 1.19956, 1.12511
Dipole moment mu (Debye): 2.4091
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1256.9768
Zero-point vibrational energy (Hartree): 0.170052
Internal energy at 0 K (Hartree): -477.413318
Internal energy at 298.15 K (Hartree): -477.403571
Enthalpy at 298.15 K (Hartree): -477.402627
Free energy at 298.15 K (Hartree): -477.448021
Heat capacity at 298.15 K (cal/mol K): 35.306
Atomization energy at 0 K (kcal/mol): -1819.0588572131
Atomization energy at 298.15 K (kcal/mol): -1830.7167194151
Atomization enthalpy at 298.15 K (kcal/mol): -1841.978623438
Atomization free energy at 298.15 K (kcal/mol): -1684.074768714