Molecule SMILES: CCC(C#N)C#CCO
Rotational constants A, B, C (GHz): 3.04751, 0.67592, 0.58072
Dipole moment mu (Debye): 2.684
Isotropic polarizability alpha (Bohr^3): 81.97
HOMO energy (Hartree): -0.2724
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1900.7247
Zero-point vibrational energy (Hartree): 0.145469
Internal energy at 0 K (Hartree): -401.927913
Internal energy at 298.15 K (Hartree): -401.917292
Enthalpy at 298.15 K (Hartree): -401.916347
Free energy at 298.15 K (Hartree): -401.965945
Heat capacity at 298.15 K (cal/mol K): 36.046
Atomization energy at 0 K (kcal/mol): -1788.157176508
Atomization energy at 298.15 K (kcal/mol): -1797.490745374
Atomization enthalpy at 298.15 K (kcal/mol): -1807.566029878
Atomization free energy at 298.15 K (kcal/mol): -1669.145074586