Molecule SMILES: CC1OC(=O)OC1=N
Rotational constants A, B, C (GHz): 3.54308, 2.00028, 1.36567
Dipole moment mu (Debye): 2.8186
Isotropic polarizability alpha (Bohr^3): 55.82
HOMO energy (Hartree): -0.2971
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 853.1447
Zero-point vibrational energy (Hartree): 0.095859
Internal energy at 0 K (Hartree): -435.804212
Internal energy at 298.15 K (Hartree): -435.797308
Enthalpy at 298.15 K (Hartree): -435.796364
Free energy at 298.15 K (Hartree): -435.835686
Heat capacity at 298.15 K (cal/mol K): 24.883
Atomization energy at 0 K (kcal/mol): -1341.7152709491
Atomization energy at 298.15 K (kcal/mol): -1348.936644521
Atomization enthalpy at 298.15 K (kcal/mol): -1356.048204018
Atomization free energy at 298.15 K (kcal/mol): -1253.9449596101