Molecule SMILES: CC1OC=NC2C(O)C12
Rotational constants A, B, C (GHz): 2.3291, 1.84673, 1.47749
Dipole moment mu (Debye): 2.6893
Isotropic polarizability alpha (Bohr^3): 71.73
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 970.7586
Zero-point vibrational energy (Hartree): 0.148603
Internal energy at 0 K (Hartree): -439.07756
Internal energy at 298.15 K (Hartree): -439.069626
Enthalpy at 298.15 K (Hartree): -439.068681
Free energy at 298.15 K (Hartree): -439.109686
Heat capacity at 298.15 K (cal/mol K): 31.051
Atomization energy at 0 K (kcal/mol): -1745.3861630681
Atomization energy at 298.15 K (kcal/mol): -1756.4052211081
Atomization enthalpy at 298.15 K (kcal/mol): -1766.4805056121
Atomization free energy at 298.15 K (kcal/mol): -1622.4119693201