Molecule SMILES: OCCC1CC(N1)C#N
Rotational constants A, B, C (GHz): 5.9927, 0.64557, 0.62041
Dipole moment mu (Debye): 4.7482
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1755.2315
Zero-point vibrational energy (Hartree): 0.159384
Internal energy at 0 K (Hartree): -419.188018
Internal energy at 298.15 K (Hartree): -419.178537
Enthalpy at 298.15 K (Hartree): -419.177593
Free energy at 298.15 K (Hartree): -419.223283
Heat capacity at 298.15 K (cal/mol K): 33.824
Atomization energy at 0 K (kcal/mol): -1802.4286136951
Atomization energy at 298.15 K (kcal/mol): -1813.365468056
Atomization enthalpy at 298.15 K (kcal/mol): -1824.034376074
Atomization free energy at 298.15 K (kcal/mol): -1674.686606565