Molecule SMILES: COC(=N)CC(=O)CO
Rotational constants A, B, C (GHz): 4.4525, 0.73296, 0.66969
Dipole moment mu (Debye): 2.6966
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1666.2226
Zero-point vibrational energy (Hartree): 0.145087
Internal energy at 0 K (Hartree): -476.239971
Internal energy at 298.15 K (Hartree): -476.229929
Enthalpy at 298.15 K (Hartree): -476.228985
Free energy at 298.15 K (Hartree): -476.276614
Heat capacity at 298.15 K (cal/mol K): 34.766
Atomization energy at 0 K (kcal/mol): -1710.6246745041
Atomization energy at 298.15 K (kcal/mol): -1720.320316063
Atomization enthalpy at 298.15 K (kcal/mol): -1730.396228076
Atomization free energy at 298.15 K (kcal/mol): -1590.228915237