Molecule SMILES: CC1OC(=N)C1(O)CO
Rotational constants A, B, C (GHz): 2.36517, 1.49249, 1.14993
Dipole moment mu (Debye): 2.0094
Isotropic polarizability alpha (Bohr^3): 69.39
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1120.3056
Zero-point vibrational energy (Hartree): 0.146522
Internal energy at 0 K (Hartree): -476.221278
Internal energy at 298.15 K (Hartree): -476.212139
Enthalpy at 298.15 K (Hartree): -476.211195
Free energy at 298.15 K (Hartree): -476.254979
Heat capacity at 298.15 K (cal/mol K): 34.054
Atomization energy at 0 K (kcal/mol): -1698.894648767
Atomization energy at 298.15 K (kcal/mol): -1709.156930953
Atomization enthalpy at 298.15 K (kcal/mol): -1719.232842966
Atomization free energy at 298.15 K (kcal/mol): -1576.652758022