Molecule SMILES: O=CC#CC#CC1CO1
Rotational constants A, B, C (GHz): 13.11432, 0.43433, 0.43238
Dipole moment mu (Debye): 3.4006
Isotropic polarizability alpha (Bohr^3): 95.96
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.0905
HOMO-LUMO gap (Hartree): 0.175
Electronic spatial extent r2 (Bohr^2): 2350.4377
Zero-point vibrational energy (Hartree): 0.086693
Internal energy at 0 K (Hartree): -419.350592
Internal energy at 298.15 K (Hartree): -419.341623
Enthalpy at 298.15 K (Hartree): -419.340679
Free energy at 298.15 K (Hartree): -419.386339
Heat capacity at 298.15 K (cal/mol K): 29.537
Atomization energy at 0 K (kcal/mol): -1438.8392314421
Atomization energy at 298.15 K (kcal/mol): -1444.7666814561
Atomization enthalpy at 298.15 K (kcal/mol): -1451.877613444
Atomization free energy at 298.15 K (kcal/mol): -1351.8727591321