Molecule SMILES: CN=C1OC(CO)C1C
Rotational constants A, B, C (GHz): 2.36138, 1.1617, 0.86241
Dipole moment mu (Debye): 1.0085
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1395.2367
Zero-point vibrational energy (Hartree): 0.169485
Internal energy at 0 K (Hartree): -440.280549
Internal energy at 298.15 K (Hartree): -440.270464
Enthalpy at 298.15 K (Hartree): -440.26952
Free energy at 298.15 K (Hartree): -440.31621
Heat capacity at 298.15 K (cal/mol K): 35.62
Atomization energy at 0 K (kcal/mol): -1872.4209675551
Atomization energy at 298.15 K (kcal/mol): -1883.867359224
Atomization enthalpy at 298.15 K (kcal/mol): -1895.129263247
Atomization free energy at 298.15 K (kcal/mol): -1738.29405635