Molecule SMILES: C#CCC#CC1CO1
Rotational constants A, B, C (GHz): 8.42044, 0.73656, 0.70885
Dipole moment mu (Debye): 1.487
Isotropic polarizability alpha (Bohr^3): 73.04
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1525.1894
Zero-point vibrational energy (Hartree): 0.104552
Internal energy at 0 K (Hartree): -345.307269
Internal energy at 298.15 K (Hartree): -345.298837
Enthalpy at 298.15 K (Hartree): -345.297893
Free energy at 298.15 K (Hartree): -345.342175
Heat capacity at 298.15 K (cal/mol K): 29.006
Atomization energy at 0 K (kcal/mol): -1451.8349428321
Atomization energy at 298.15 K (kcal/mol): -1458.9879179231
Atomization enthalpy at 298.15 K (kcal/mol): -1466.692473425
Atomization free energy at 298.15 K (kcal/mol): -1360.3529157581