Molecule SMILES: CC(=N)OCC1(O)CC1
Rotational constants A, B, C (GHz): 3.64247, 0.84222, 0.78553
Dipole moment mu (Debye): 2.2675
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1539.6144
Zero-point vibrational energy (Hartree): 0.168786
Internal energy at 0 K (Hartree): -440.280337
Internal energy at 298.15 K (Hartree): -440.270341
Enthalpy at 298.15 K (Hartree): -440.269397
Free energy at 298.15 K (Hartree): -440.316181
Heat capacity at 298.15 K (cal/mol K): 36.34
Atomization energy at 0 K (kcal/mol): -1872.287935647
Atomization energy at 298.15 K (kcal/mol): -1883.790175617
Atomization enthalpy at 298.15 K (kcal/mol): -1895.05207964
Atomization free energy at 298.15 K (kcal/mol): -1738.275858589