Molecule SMILES: CC(C#N)C#CCCO
Rotational constants A, B, C (GHz): 3.34081, 0.59971, 0.52755
Dipole moment mu (Debye): 2.6049
Isotropic polarizability alpha (Bohr^3): 81.73
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2847
Electronic spatial extent r2 (Bohr^2): 2043.0474
Zero-point vibrational energy (Hartree): 0.14536
Internal energy at 0 K (Hartree): -401.93103
Internal energy at 298.15 K (Hartree): -401.920332
Enthalpy at 298.15 K (Hartree): -401.919388
Free energy at 298.15 K (Hartree): -401.969661
Heat capacity at 298.15 K (cal/mol K): 36.14
Atomization energy at 0 K (kcal/mol): -1790.1131220611
Atomization energy at 298.15 K (kcal/mol): -1799.398372734
Atomization enthalpy at 298.15 K (kcal/mol): -1809.474284747
Atomization free energy at 298.15 K (kcal/mol): -1671.47689803