Molecule SMILES: O=C(C#N)C1COC=N1
Rotational constants A, B, C (GHz): 3.60052, 1.20894, 0.98615
Dipole moment mu (Debye): 3.9501
Isotropic polarizability alpha (Bohr^3): 63.84
HOMO energy (Hartree): -0.2757
LUMO energy (Hartree): -0.0962
HOMO-LUMO gap (Hartree): 0.1796
Electronic spatial extent r2 (Bohr^2): 1118.7137
Zero-point vibrational energy (Hartree): 0.089678
Internal energy at 0 K (Hartree): -452.766874
Internal energy at 298.15 K (Hartree): -452.759086
Enthalpy at 298.15 K (Hartree): -452.758142
Free energy at 298.15 K (Hartree): -452.800663
Heat capacity at 298.15 K (cal/mol K): 26.65
Atomization energy at 0 K (kcal/mol): -1402.508970378
Atomization energy at 298.15 K (kcal/mol): -1409.176253503
Atomization enthalpy at 298.15 K (kcal/mol): -1416.287185491
Atomization free energy at 298.15 K (kcal/mol): -1313.697621608