Molecule SMILES: CN=C1OC(C)C2CN12
Rotational constants A, B, C (GHz): 2.93335, 1.38283, 1.04939
Dipole moment mu (Debye): 3.742
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1192.1808
Zero-point vibrational energy (Hartree): 0.159314
Internal energy at 0 K (Hartree): -419.198922
Internal energy at 298.15 K (Hartree): -419.190223
Enthalpy at 298.15 K (Hartree): -419.189278
Free energy at 298.15 K (Hartree): -419.232549
Heat capacity at 298.15 K (cal/mol K): 32.151
Atomization energy at 0 K (kcal/mol): -1809.270971831
Atomization energy at 298.15 K (kcal/mol): -1820.69853823
Atomization enthalpy at 298.15 K (kcal/mol): -1831.366818739
Atomization free energy at 298.15 K (kcal/mol): -1680.501104959