Molecule SMILES: OCC1C=CC2CN12
Rotational constants A, B, C (GHz): 4.10651, 1.75954, 1.39749
Dipole moment mu (Debye): 2.4454
Isotropic polarizability alpha (Bohr^3): 68.51
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 894.9391
Zero-point vibrational energy (Hartree): 0.143706
Internal energy at 0 K (Hartree): -363.830569
Internal energy at 298.15 K (Hartree): -363.823552
Enthalpy at 298.15 K (Hartree): -363.822607
Free energy at 298.15 K (Hartree): -363.861731
Heat capacity at 298.15 K (cal/mol K): 27.393
Atomization energy at 0 K (kcal/mol): -1630.9209913601
Atomization energy at 298.15 K (kcal/mol): -1641.6269224091
Atomization enthalpy at 298.15 K (kcal/mol): -1651.109838417
Atomization free energy at 298.15 K (kcal/mol): -1516.725021013