Molecule SMILES: CCCC(O)C(O)C#N
Rotational constants A, B, C (GHz): 3.50978, 0.77071, 0.66233
Dipole moment mu (Debye): 4.0235
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.2786
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 1697.139
Zero-point vibrational energy (Hartree): 0.168171
Internal energy at 0 K (Hartree): -440.293786
Internal energy at 298.15 K (Hartree): -440.282935
Enthalpy at 298.15 K (Hartree): -440.281991
Free energy at 298.15 K (Hartree): -440.330257
Heat capacity at 298.15 K (cal/mol K): 38.274
Atomization energy at 0 K (kcal/mol): -1880.7273041881
Atomization energy at 298.15 K (kcal/mol): -1891.693023963
Atomization enthalpy at 298.15 K (kcal/mol): -1902.9549279861
Atomization free energy at 298.15 K (kcal/mol): -1747.108675273