Molecule SMILES: COC(=N)OCCCO
Rotational constants A, B, C (GHz): 6.90194, 0.52019, 0.48966
Dipole moment mu (Debye): 2.4393
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0613
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 2201.6022
Zero-point vibrational energy (Hartree): 0.168874
Internal energy at 0 K (Hartree): -477.418911
Internal energy at 298.15 K (Hartree): -477.408097
Enthalpy at 298.15 K (Hartree): -477.407153
Free energy at 298.15 K (Hartree): -477.456195
Heat capacity at 298.15 K (cal/mol K): 36.645
Atomization energy at 0 K (kcal/mol): -1822.56851505
Atomization energy at 298.15 K (kcal/mol): -1833.556825149
Atomization enthalpy at 298.15 K (kcal/mol): -1844.818729172
Atomization free energy at 298.15 K (kcal/mol): -1689.20402728