Molecule SMILES: OC(C#CC#C)C1CC1
Rotational constants A, B, C (GHz): 4.2667, 0.7075, 0.65296
Dipole moment mu (Debye): 1.1639
Isotropic polarizability alpha (Bohr^3): 91.09
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1701.5151
Zero-point vibrational energy (Hartree): 0.133378
Internal energy at 0 K (Hartree): -384.61375
Internal energy at 298.15 K (Hartree): -384.604188
Enthalpy at 298.15 K (Hartree): -384.603244
Free energy at 298.15 K (Hartree): -384.648774
Heat capacity at 298.15 K (cal/mol K): 34.977
Atomization energy at 0 K (kcal/mol): -1739.963857799
Atomization energy at 298.15 K (kcal/mol): -1749.074033461
Atomization enthalpy at 298.15 K (kcal/mol): -1758.556949469
Atomization free energy at 298.15 K (kcal/mol): -1626.0577966101