Molecule SMILES: CCCOC(=O)CC#N
Rotational constants A, B, C (GHz): 7.51997, 0.58334, 0.54869
Dipole moment mu (Debye): 5.7873
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.2926
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 1973.1836
Zero-point vibrational energy (Hartree): 0.145254
Internal energy at 0 K (Hartree): -439.13874
Internal energy at 298.15 K (Hartree): -439.128449
Enthalpy at 298.15 K (Hartree): -439.127505
Free energy at 298.15 K (Hartree): -439.176263
Heat capacity at 298.15 K (cal/mol K): 34.456
Atomization energy at 0 K (kcal/mol): -1783.7771636881
Atomization energy at 298.15 K (kcal/mol): -1793.317183015
Atomization enthalpy at 298.15 K (kcal/mol): -1803.393095028
Atomization free energy at 298.15 K (kcal/mol): -1664.189636013