Molecule SMILES: OCC1OC=NCC=C1
Rotational constants A, B, C (GHz): 3.30766, 1.1922, 0.90546
Dipole moment mu (Debye): 1.6775
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1258.9229
Zero-point vibrational energy (Hartree): 0.148163
Internal energy at 0 K (Hartree): -439.076287
Internal energy at 298.15 K (Hartree): -439.067769
Enthalpy at 298.15 K (Hartree): -439.066825
Free energy at 298.15 K (Hartree): -439.110197
Heat capacity at 298.15 K (cal/mol K): 31.492
Atomization energy at 0 K (kcal/mol): -1744.587344111
Atomization energy at 298.15 K (kcal/mol): -1755.239936895
Atomization enthalpy at 298.15 K (kcal/mol): -1765.315848908
Atomization free energy at 298.15 K (kcal/mol): -1622.732626419