Molecule SMILES: CC#CCC#CC1CO1
Rotational constants A, B, C (GHz): 3.91649, 0.55237, 0.49972
Dipole moment mu (Debye): 2.2003
Isotropic polarizability alpha (Bohr^3): 86.75
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 2163.7477
Zero-point vibrational energy (Hartree): 0.132889
Internal energy at 0 K (Hartree): -384.607785
Internal energy at 298.15 K (Hartree): -384.597494
Enthalpy at 298.15 K (Hartree): -384.59655
Free energy at 298.15 K (Hartree): -384.647394
Heat capacity at 298.15 K (cal/mol K): 34.059
Atomization energy at 0 K (kcal/mol): -1736.220766614
Atomization energy at 298.15 K (kcal/mol): -1744.8734882151
Atomization enthalpy at 298.15 K (kcal/mol): -1754.356404223
Atomization free energy at 298.15 K (kcal/mol): -1625.1918341901