Molecule SMILES: CC#CC#CC1CCO1
Rotational constants A, B, C (GHz): 7.78629, 0.5068, 0.49952
Dipole moment mu (Debye): 1.9414
Isotropic polarizability alpha (Bohr^3): 98.98
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 2215.284
Zero-point vibrational energy (Hartree): 0.134282
Internal energy at 0 K (Hartree): -384.625419
Internal energy at 298.15 K (Hartree): -384.615676
Enthalpy at 298.15 K (Hartree): -384.614731
Free energy at 298.15 K (Hartree): -384.662831
Heat capacity at 298.15 K (cal/mol K): 32.729
Atomization energy at 0 K (kcal/mol): -1747.2862603201
Atomization energy at 298.15 K (kcal/mol): -1756.2828568531
Atomization enthalpy at 298.15 K (kcal/mol): -1765.765145352
Atomization free energy at 298.15 K (kcal/mol): -1634.8786906231