Molecule SMILES: CC(CC#CCO)C#N
Rotational constants A, B, C (GHz): 5.1007, 0.5715, 0.53157
Dipole moment mu (Debye): 3.0361
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 1995.2735
Zero-point vibrational energy (Hartree): 0.145556
Internal energy at 0 K (Hartree): -401.933112
Internal energy at 298.15 K (Hartree): -401.922564
Enthalpy at 298.15 K (Hartree): -401.92162
Free energy at 298.15 K (Hartree): -401.970794
Heat capacity at 298.15 K (cal/mol K): 35.969
Atomization energy at 0 K (kcal/mol): -1791.4195957991
Atomization energy at 298.15 K (kcal/mol): -1800.7989728221
Atomization enthalpy at 298.15 K (kcal/mol): -1810.874884835
Atomization free energy at 298.15 K (kcal/mol): -1672.1878657271