Molecule SMILES: CC(O)CCCC#N
Rotational constants A, B, C (GHz): 6.23027, 0.71848, 0.67039
Dipole moment mu (Debye): 5.1811
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.2768
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.3147
Electronic spatial extent r2 (Bohr^2): 1638.047
Zero-point vibrational energy (Hartree): 0.163847
Internal energy at 0 K (Hartree): -365.087026
Internal energy at 298.15 K (Hartree): -365.07738
Enthalpy at 298.15 K (Hartree): -365.076436
Free energy at 298.15 K (Hartree): -365.122145
Heat capacity at 298.15 K (cal/mol K): 33.866
Atomization energy at 0 K (kcal/mol): -1791.507447059
Atomization energy at 298.15 K (kcal/mol): -1802.340762435
Atomization enthalpy at 298.15 K (kcal/mol): -1813.010297962
Atomization free energy at 298.15 K (kcal/mol): -1666.423568053