Molecule SMILES: OCCC1NC1CC#N
Rotational constants A, B, C (GHz): 4.6603, 0.62103, 0.58918
Dipole moment mu (Debye): 4.912
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1849.0628
Zero-point vibrational energy (Hartree): 0.158736
Internal energy at 0 K (Hartree): -419.188503
Internal energy at 298.15 K (Hartree): -419.178579
Enthalpy at 298.15 K (Hartree): -419.177634
Free energy at 298.15 K (Hartree): -419.22489
Heat capacity at 298.15 K (cal/mol K): 34.627
Atomization energy at 0 K (kcal/mol): -1802.7329555601
Atomization energy at 298.15 K (kcal/mol): -1813.391823434
Atomization enthalpy at 298.15 K (kcal/mol): -1824.060103943
Atomization free energy at 298.15 K (kcal/mol): -1675.695013528