Molecule SMILES: CC(C#CC#C)C1CO1
Rotational constants A, B, C (GHz): 2.88436, 0.88681, 0.73392
Dipole moment mu (Debye): 1.8329
Isotropic polarizability alpha (Bohr^3): 89.89
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1537.8877
Zero-point vibrational energy (Hartree): 0.133057
Internal energy at 0 K (Hartree): -384.613061
Internal energy at 298.15 K (Hartree): -384.60353
Enthalpy at 298.15 K (Hartree): -384.602586
Free energy at 298.15 K (Hartree): -384.648035
Heat capacity at 298.15 K (cal/mol K): 34.357
Atomization energy at 0 K (kcal/mol): -1739.5315040981
Atomization energy at 298.15 K (kcal/mol): -1748.6611325391
Atomization enthalpy at 298.15 K (kcal/mol): -1758.144048547
Atomization free energy at 298.15 K (kcal/mol): -1625.5940674591