Molecule SMILES: OCCCC1CN=CO1
Rotational constants A, B, C (GHz): 5.10147, 0.66477, 0.62286
Dipole moment mu (Debye): 2.3176
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1775.8418
Zero-point vibrational energy (Hartree): 0.171297
Internal energy at 0 K (Hartree): -440.29602
Internal energy at 298.15 K (Hartree): -440.286584
Enthalpy at 298.15 K (Hartree): -440.28564
Free energy at 298.15 K (Hartree): -440.331811
Heat capacity at 298.15 K (cal/mol K): 33.205
Atomization energy at 0 K (kcal/mol): -1882.1291592941
Atomization energy at 298.15 K (kcal/mol): -1893.9828043041
Atomization enthalpy at 298.15 K (kcal/mol): -1905.244708327
Atomization free energy at 298.15 K (kcal/mol): -1748.0838242591