Molecule SMILES: CCN=C1OCC2CN12
Rotational constants A, B, C (GHz): 4.38891, 0.98716, 0.87583
Dipole moment mu (Debye): 3.5249
Isotropic polarizability alpha (Bohr^3): 80.16
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1382.3103
Zero-point vibrational energy (Hartree): 0.15991
Internal energy at 0 K (Hartree): -419.195106
Internal energy at 298.15 K (Hartree): -419.186587
Enthalpy at 298.15 K (Hartree): -419.185643
Free energy at 298.15 K (Hartree): -419.229328
Heat capacity at 298.15 K (cal/mol K): 31.313
Atomization energy at 0 K (kcal/mol): -1806.8763974871
Atomization energy at 298.15 K (kcal/mol): -1818.416915506
Atomization enthalpy at 298.15 K (kcal/mol): -1829.085823524
Atomization free energy at 298.15 K (kcal/mol): -1678.47989847