Molecule SMILES: CC1OC(=N)C(O)C1C
Rotational constants A, B, C (GHz): 2.33265, 1.5525, 1.20775
Dipole moment mu (Debye): 2.0167
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1120.8057
Zero-point vibrational energy (Hartree): 0.171192
Internal energy at 0 K (Hartree): -440.313788
Internal energy at 298.15 K (Hartree): -440.304675
Enthalpy at 298.15 K (Hartree): -440.303731
Free energy at 298.15 K (Hartree): -440.34722
Heat capacity at 298.15 K (cal/mol K): 34.762
Atomization energy at 0 K (kcal/mol): -1893.278739206
Atomization energy at 298.15 K (kcal/mol): -1905.335069623
Atomization enthalpy at 298.15 K (kcal/mol): -1916.5969736461
Atomization free energy at 298.15 K (kcal/mol): -1757.75311044