Molecule SMILES: COC1CN=C(CO)O1
Rotational constants A, B, C (GHz): 3.80238, 0.97231, 0.84065
Dipole moment mu (Debye): 3.5234
Isotropic polarizability alpha (Bohr^3): 69.92
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 1382.9397
Zero-point vibrational energy (Hartree): 0.147004
Internal energy at 0 K (Hartree): -476.232112
Internal energy at 298.15 K (Hartree): -476.222925
Enthalpy at 298.15 K (Hartree): -476.221981
Free energy at 298.15 K (Hartree): -476.266769
Heat capacity at 298.15 K (cal/mol K): 32.371
Atomization energy at 0 K (kcal/mol): -1705.693081273
Atomization energy at 298.15 K (kcal/mol): -1715.925243027
Atomization enthalpy at 298.15 K (kcal/mol): -1726.0011550401
Atomization free energy at 298.15 K (kcal/mol): -1584.051089132