Molecule SMILES: OC1CC(COC=N)C1
Rotational constants A, B, C (GHz): 5.47246, 0.62061, 0.59258
Dipole moment mu (Debye): 3.788
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 1862.0819
Zero-point vibrational energy (Hartree): 0.169838
Internal energy at 0 K (Hartree): -440.264694
Internal energy at 298.15 K (Hartree): -440.254898
Enthalpy at 298.15 K (Hartree): -440.253954
Free energy at 298.15 K (Hartree): -440.301436
Heat capacity at 298.15 K (cal/mol K): 34.591
Atomization energy at 0 K (kcal/mol): -1862.4718123601
Atomization energy at 298.15 K (kcal/mol): -1874.09955413
Atomization enthalpy at 298.15 K (kcal/mol): -1885.361458153
Atomization free energy at 298.15 K (kcal/mol): -1729.023238384