Molecule SMILES: CC1OCOC1C(N)=O
Rotational constants A, B, C (GHz): 2.3816, 1.57154, 1.22898
Dipole moment mu (Debye): 4.0553
Isotropic polarizability alpha (Bohr^3): 67.97
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1073.9167
Zero-point vibrational energy (Hartree): 0.147234
Internal energy at 0 K (Hartree): -476.252806
Internal energy at 298.15 K (Hartree): -476.243551
Enthalpy at 298.15 K (Hartree): -476.242607
Free energy at 298.15 K (Hartree): -476.287479
Heat capacity at 298.15 K (cal/mol K): 33.029
Atomization energy at 0 K (kcal/mol): -1718.6787525191
Atomization energy at 298.15 K (kcal/mol): -1728.868243661
Atomization enthalpy at 298.15 K (kcal/mol): -1738.944155674
Atomization free energy at 298.15 K (kcal/mol): -1597.046800522