Molecule SMILES: ON=C1COC(=N)OC1
Rotational constants A, B, C (GHz): 4.34857, 1.08019, 0.9165
Dipole moment mu (Debye): 3.7486
Isotropic polarizability alpha (Bohr^3): 67.03
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 1207.7482
Zero-point vibrational energy (Hartree): 0.112778
Internal energy at 0 K (Hartree): -491.045276
Internal energy at 298.15 K (Hartree): -491.037332
Enthalpy at 298.15 K (Hartree): -491.036388
Free energy at 298.15 K (Hartree): -491.0783
Heat capacity at 298.15 K (cal/mol K): 29.325
Atomization energy at 0 K (kcal/mol): -1440.1902583191
Atomization energy at 298.15 K (kcal/mol): -1448.536128019
Atomization enthalpy at 298.15 K (kcal/mol): -1456.833052017
Atomization free energy at 298.15 K (kcal/mol): -1337.27187972