Molecule SMILES: CCN=C1OCC=C1
Rotational constants A, B, C (GHz): 6.6677, 1.14247, 0.99347
Dipole moment mu (Debye): 2.9615
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1185.9559
Zero-point vibrational energy (Hartree): 0.142321
Internal energy at 0 K (Hartree): -363.88631
Internal energy at 298.15 K (Hartree): -363.878435
Enthalpy at 298.15 K (Hartree): -363.877491
Free energy at 298.15 K (Hartree): -363.921073
Heat capacity at 298.15 K (cal/mol K): 28.25
Atomization energy at 0 K (kcal/mol): -1665.898970529
Atomization energy at 298.15 K (kcal/mol): -1676.0664988561
Atomization enthalpy at 298.15 K (kcal/mol): -1685.550042373
Atomization free energy at 298.15 K (kcal/mol): -1553.962660091