Molecule SMILES: CC1=C(O)OC(=N)O1
Rotational constants A, B, C (GHz): 3.50842, 1.95746, 1.26874
Dipole moment mu (Debye): 3.7274
Isotropic polarizability alpha (Bohr^3): 58.24
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 894.7195
Zero-point vibrational energy (Hartree): 0.094399
Internal energy at 0 K (Hartree): -435.757674
Internal energy at 298.15 K (Hartree): -435.750215
Enthalpy at 298.15 K (Hartree): -435.749271
Free energy at 298.15 K (Hartree): -435.789288
Heat capacity at 298.15 K (cal/mol K): 27.04
Atomization energy at 0 K (kcal/mol): -1312.5122571071
Atomization energy at 298.15 K (kcal/mol): -1319.3853631841
Atomization enthalpy at 298.15 K (kcal/mol): -1326.4969226811
Atomization free energy at 298.15 K (kcal/mol): -1224.829797028