Molecule SMILES: CC(O)(CCO)CC#N
Rotational constants A, B, C (GHz): 4.12936, 0.74589, 0.72974
Dipole moment mu (Debye): 4.3403
Isotropic polarizability alpha (Bohr^3): 75.78
HOMO energy (Hartree): -0.2737
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 1586.9292
Zero-point vibrational energy (Hartree): 0.167874
Internal energy at 0 K (Hartree): -440.29672
Internal energy at 298.15 K (Hartree): -440.285933
Enthalpy at 298.15 K (Hartree): -440.284989
Free energy at 298.15 K (Hartree): -440.332704
Heat capacity at 298.15 K (cal/mol K): 38.619
Atomization energy at 0 K (kcal/mol): -1882.5684155941
Atomization energy at 298.15 K (kcal/mol): -1893.574295945
Atomization enthalpy at 298.15 K (kcal/mol): -1904.836199968
Atomization free energy at 298.15 K (kcal/mol): -1748.644189796