Molecule SMILES: CC1OCCOC(=N)O1
Rotational constants A, B, C (GHz): 2.16639, 1.9645, 1.20676
Dipole moment mu (Debye): 3.6709
Isotropic polarizability alpha (Bohr^3): 69.7
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0375
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 1051.1185
Zero-point vibrational energy (Hartree): 0.148221
Internal energy at 0 K (Hartree): -476.231522
Internal energy at 298.15 K (Hartree): -476.223302
Enthalpy at 298.15 K (Hartree): -476.222358
Free energy at 298.15 K (Hartree): -476.264522
Heat capacity at 298.15 K (cal/mol K): 31.032
Atomization energy at 0 K (kcal/mol): -1705.3228509631
Atomization energy at 298.15 K (kcal/mol): -1716.16181392
Atomization enthalpy at 298.15 K (kcal/mol): -1726.237725933
Atomization free energy at 298.15 K (kcal/mol): -1582.641076409