Molecule SMILES: OCC1COC(=N)C=C1
Rotational constants A, B, C (GHz): 4.47194, 0.96936, 0.82557
Dipole moment mu (Debye): 4.5217
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1355.6912
Zero-point vibrational energy (Hartree): 0.148837
Internal energy at 0 K (Hartree): -439.098469
Internal energy at 298.15 K (Hartree): -439.089999
Enthalpy at 298.15 K (Hartree): -439.089054
Free energy at 298.15 K (Hartree): -439.131838
Heat capacity at 298.15 K (cal/mol K): 31.6
Atomization energy at 0 K (kcal/mol): -1758.5067487491
Atomization energy at 298.15 K (kcal/mol): -1769.189461965
Atomization enthalpy at 298.15 K (kcal/mol): -1779.264746469
Atomization free energy at 298.15 K (kcal/mol): -1636.3125486881