Molecule SMILES: C#CC(C#C)C#CCO
Rotational constants A, B, C (GHz): 2.56439, 0.78712, 0.62853
Dipole moment mu (Debye): 1.1605
Isotropic polarizability alpha (Bohr^3): 81.21
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1711.8462
Zero-point vibrational energy (Hartree): 0.108203
Internal energy at 0 K (Hartree): -383.365175
Internal energy at 298.15 K (Hartree): -383.35492
Enthalpy at 298.15 K (Hartree): -383.353976
Free energy at 298.15 K (Hartree): -383.402502
Heat capacity at 298.15 K (cal/mol K): 35.505
Atomization energy at 0 K (kcal/mol): -1584.3234280381
Atomization energy at 298.15 K (kcal/mol): -1591.221634475
Atomization enthalpy at 298.15 K (kcal/mol): -1599.518558473
Atomization free energy at 298.15 K (kcal/mol): -1485.2334818481