Molecule SMILES: OCC1=CC(=N)OC1
Rotational constants A, B, C (GHz): 4.79674, 1.34692, 1.06562
Dipole moment mu (Debye): 5.0919
Isotropic polarizability alpha (Bohr^3): 67.53
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1051.2001
Zero-point vibrational energy (Hartree): 0.1192
Internal energy at 0 K (Hartree): -399.815051
Internal energy at 298.15 K (Hartree): -399.807465
Enthalpy at 298.15 K (Hartree): -399.806521
Free energy at 298.15 K (Hartree): -399.847308
Heat capacity at 298.15 K (cal/mol K): 27.281
Atomization energy at 0 K (kcal/mol): -1484.850073849
Atomization energy at 298.15 K (kcal/mol): -1493.42121928
Atomization enthalpy at 298.15 K (kcal/mol): -1501.718770787
Atomization free energy at 298.15 K (kcal/mol): -1384.4561639571