Molecule SMILES: C(C#CC#CCO)C#N
Rotational constants A, B, C (GHz): 9.02467, 0.42122, 0.40446
Dipole moment mu (Debye): 3.7029
Isotropic polarizability alpha (Bohr^3): 90.17
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 2502.5535
Zero-point vibrational energy (Hartree): 0.098783
Internal energy at 0 K (Hartree): -399.497455
Internal energy at 298.15 K (Hartree): -399.487545
Enthalpy at 298.15 K (Hartree): -399.486601
Free energy at 298.15 K (Hartree): -399.536205
Heat capacity at 298.15 K (cal/mol K): 32.549
Atomization energy at 0 K (kcal/mol): -1518.7261472141
Atomization energy at 298.15 K (kcal/mol): -1524.9516640031
Atomization enthalpy at 298.15 K (kcal/mol): -1532.655591996
Atomization free energy at 298.15 K (kcal/mol): -1426.9065202981