Molecule SMILES: OC1C2OC(=N)OC12
Rotational constants A, B, C (GHz): 3.94635, 1.97932, 1.90844
Dipole moment mu (Debye): 3.7788
Isotropic polarizability alpha (Bohr^3): 54.41
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0441
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 736.3144
Zero-point vibrational energy (Hartree): 0.095712
Internal energy at 0 K (Hartree): -435.716645
Internal energy at 298.15 K (Hartree): -435.709987
Enthalpy at 298.15 K (Hartree): -435.709043
Free energy at 298.15 K (Hartree): -435.747762
Heat capacity at 298.15 K (cal/mol K): 24.509
Atomization energy at 0 K (kcal/mol): -1286.7661903461
Atomization energy at 298.15 K (kcal/mol): -1294.141931132
Atomization enthalpy at 298.15 K (kcal/mol): -1301.2534906291
Atomization free energy at 298.15 K (kcal/mol): -1198.771858294