Molecule SMILES: CC1OC(=N)C(O)C=C1
Rotational constants A, B, C (GHz): 3.0375, 1.36621, 0.99352
Dipole moment mu (Debye): 3.4977
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1184.9488
Zero-point vibrational energy (Hartree): 0.147465
Internal energy at 0 K (Hartree): -439.104263
Internal energy at 298.15 K (Hartree): -439.095841
Enthalpy at 298.15 K (Hartree): -439.094897
Free energy at 298.15 K (Hartree): -439.137425
Heat capacity at 298.15 K (cal/mol K): 32.392
Atomization energy at 0 K (kcal/mol): -1762.142535895
Atomization energy at 298.15 K (kcal/mol): -1772.8553695431
Atomization enthalpy at 298.15 K (kcal/mol): -1782.931281556
Atomization free energy at 298.15 K (kcal/mol): -1639.8184414711