Molecule SMILES: CC1OC(=N)C(=O)C1O
Rotational constants A, B, C (GHz): 2.31555, 1.71634, 1.14248
Dipole moment mu (Debye): 3.0121
Isotropic polarizability alpha (Bohr^3): 67.35
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): -0.0793
HOMO-LUMO gap (Hartree): 0.1884
Electronic spatial extent r2 (Bohr^2): 1058.9298
Zero-point vibrational energy (Hartree): 0.123415
Internal energy at 0 K (Hartree): -475.048339
Internal energy at 298.15 K (Hartree): -475.039898
Enthalpy at 298.15 K (Hartree): -475.038954
Free energy at 298.15 K (Hartree): -475.081466
Heat capacity at 298.15 K (cal/mol K): 31.239
Atomization energy at 0 K (kcal/mol): -1590.71648973
Atomization energy at 298.15 K (kcal/mol): -1599.63966771
Atomization enthalpy at 298.15 K (kcal/mol): -1608.529587713
Atomization free energy at 298.15 K (kcal/mol): -1481.485370591