Molecule SMILES: OCC1C=CCOC=N1
Rotational constants A, B, C (GHz): 3.13721, 1.20706, 0.92951
Dipole moment mu (Debye): 3.0747
Isotropic polarizability alpha (Bohr^3): 76.33
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1243.13
Zero-point vibrational energy (Hartree): 0.148714
Internal energy at 0 K (Hartree): -439.075744
Internal energy at 298.15 K (Hartree): -439.067318
Enthalpy at 298.15 K (Hartree): -439.066374
Free energy at 298.15 K (Hartree): -439.109585
Heat capacity at 298.15 K (cal/mol K): 31.088
Atomization energy at 0 K (kcal/mol): -1744.2466067241
Atomization energy at 298.15 K (kcal/mol): -1754.956930336
Atomization enthalpy at 298.15 K (kcal/mol): -1765.032842349
Atomization free energy at 298.15 K (kcal/mol): -1622.348590911