Molecule SMILES: OC1CC1C#CCC#C
Rotational constants A, B, C (GHz): 3.53652, 0.76469, 0.66324
Dipole moment mu (Debye): 1.5254
Isotropic polarizability alpha (Bohr^3): 83.87
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1664.4552
Zero-point vibrational energy (Hartree): 0.132605
Internal energy at 0 K (Hartree): -384.604602
Internal energy at 298.15 K (Hartree): -384.594585
Enthalpy at 298.15 K (Hartree): -384.593641
Free energy at 298.15 K (Hartree): -384.641922
Heat capacity at 298.15 K (cal/mol K): 35.176
Atomization energy at 0 K (kcal/mol): -1734.223405467
Atomization energy at 298.15 K (kcal/mol): -1743.0480645341
Atomization enthalpy at 298.15 K (kcal/mol): -1752.530980542
Atomization free energy at 298.15 K (kcal/mol): -1621.7581049421