Molecule SMILES: N=C1OCOC1C#N
Rotational constants A, B, C (GHz): 3.08715, 2.12431, 1.49196
Dipole moment mu (Debye): 3.7749
Isotropic polarizability alpha (Bohr^3): 55.51
HOMO energy (Hartree): -0.2952
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 808.6044
Zero-point vibrational energy (Hartree): 0.084935
Internal energy at 0 K (Hartree): -414.668519
Internal energy at 298.15 K (Hartree): -414.661758
Enthalpy at 298.15 K (Hartree): -414.660814
Free energy at 298.15 K (Hartree): -414.700014
Heat capacity at 298.15 K (cal/mol K): 23.705
Atomization energy at 0 K (kcal/mol): -1244.638373631
Atomization energy at 298.15 K (kcal/mol): -1251.060928246
Atomization enthalpy at 298.15 K (kcal/mol): -1257.579491738
Atomization free energy at 298.15 K (kcal/mol): -1163.51463762