Molecule SMILES: COC(=N)C(O)CCO
Rotational constants A, B, C (GHz): 3.51185, 0.85479, 0.72614
Dipole moment mu (Debye): 4.2606
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 1570.7545
Zero-point vibrational energy (Hartree): 0.169555
Internal energy at 0 K (Hartree): -477.422719
Internal energy at 298.15 K (Hartree): -477.412386
Enthalpy at 298.15 K (Hartree): -477.411442
Free energy at 298.15 K (Hartree): -477.458611
Heat capacity at 298.15 K (cal/mol K): 36.898
Atomization energy at 0 K (kcal/mol): -1824.958069322
Atomization energy at 298.15 K (kcal/mol): -1836.24821125
Atomization enthalpy at 298.15 K (kcal/mol): -1847.510115273
Atomization free energy at 298.15 K (kcal/mol): -1690.7200890241