Molecule SMILES: OC1CC(C1)C#CC#C
Rotational constants A, B, C (GHz): 5.09306, 0.64257, 0.6276
Dipole moment mu (Debye): 1.8063
Isotropic polarizability alpha (Bohr^3): 92.22
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1763.5253
Zero-point vibrational energy (Hartree): 0.134266
Internal energy at 0 K (Hartree): -384.622326
Internal energy at 298.15 K (Hartree): -384.613245
Enthalpy at 298.15 K (Hartree): -384.612301
Free energy at 298.15 K (Hartree): -384.656668
Heat capacity at 298.15 K (cal/mol K): 33.864
Atomization energy at 0 K (kcal/mol): -1745.345374983
Atomization energy at 298.15 K (kcal/mol): -1754.757382474
Atomization enthalpy at 298.15 K (kcal/mol): -1764.240298482
Atomization free energy at 298.15 K (kcal/mol): -1631.011352656