Molecule SMILES: ON=C1CCOC1=N
Rotational constants A, B, C (GHz): 3.57913, 1.91715, 1.28535
Dipole moment mu (Debye): 2.811
Isotropic polarizability alpha (Bohr^3): 63.92
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0441
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 892.5536
Zero-point vibrational energy (Hartree): 0.108073
Internal energy at 0 K (Hartree): -415.827331
Internal energy at 298.15 K (Hartree): -415.820243
Enthalpy at 298.15 K (Hartree): -415.819298
Free energy at 298.15 K (Hartree): -415.858889
Heat capacity at 298.15 K (cal/mol K): 26.125
Atomization energy at 0 K (kcal/mol): -1343.951713025
Atomization energy at 298.15 K (kcal/mol): -1351.946177685
Atomization enthalpy at 298.15 K (kcal/mol): -1359.650105678
Atomization free energy at 298.15 K (kcal/mol): -1249.496548309